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Benzene ethanamine
- Family: Plantae - Myrtaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | C1=CC=C(C=C1)CCN |
|---|---|
| InChI | InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 |
| InChIKey | BHHGXPLMPWCGHP-UHFFFAOYSA-N |
| Formula | C8H11N |
| HBA | 1 |
| HBD | 1 |
| MW | 121.18 |
| Rotatable Bonds | 2 |
| TPSA | 26.02 |
| LogP | 1.19 |
| Number Rings | 1 |
| Number Aromatic Rings | 1 |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.25 |
| Exact Mass | 121.09 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Morella salicifolia | Myrtaceae | Plantae | 385014 |
Showing of synonyms
Benzene ethanamine
Phenethylamine
2-phenylethylamine
2-Phenylethanamine
2-Phenethylamine
Beta-Phenethylamine
1-Amino-2-phenylethane
Beta-Aminoethylbenzene
(2-Aminoethyl)benzene
1-Phenyl-2-aminoethane
2-Amino-1-phenylethane
Ethanamine, 2-phenyl-
Ethylamine, 2-phenyl-
1-Phenyl-2-amino-athan
2-Fenylethylamin
2-Amino-fenylethan
PHENETHYLAMINE, BETA
B-phenylethylamine
Beta-Phenylaethylamin
FEMA No. 3220
NSC 10811
HSDB 3526
EINECS 200-574-4
UNII-327C7L2BXQ
BRN 0507488
327C7L2BXQ
Omega-Phenylethylamine
CHEBI:18397
AI3-03117
NSC-10811
DTXSID5058773
EC 200-574-4
1-Phenyl-2-amino-aethan
DTXCID3044172
200-574-4
64-04-0
Benzeneethanamine
Phenylethylamine
Beta-phenylethylamine
2-Phenylethan-1-Amine
2-Fenylethylamin [Czech]
2-Amino-fenylethan [Czech]
.beta.-Phenylethylamine
Beta-Phenylaethylamin [German]
2-Aminoethylbenzene
1-Phenyl-2-amino-athan [German]
.beta.-Phenethylamine
Phenethyl-amine
.beta.-Aminoethylbenzene
1tnj
1utm
1uto
B-aminoethylbenzene
MFCD00008184
.beta.-Phenylaethylamin
.omega.-Phenylethylamine
CHEMBL610
Benzene, (2-aminoethyl)-
Beta-phenylaethylamin (german)
Phenethyl amine
1-Phenyl-2-amino-athan (GERMAN)
.beta.-Phenylathylaminhydrochlorid
SMR000471837
PHEA
Phenethylamin
Phenethylarnine
B-phenethylamine
N-phenethylamine
Phenylethyl amine
B-phenylaethylamin
Benzene-ethanamine
2-penylethylamine
Beta Phenethylamine
2-phenylethaneamine
2-phenylethariamine
2-phenyl-ethylamine
2-phenyl-Ethanamine
2-Phenylethyl amine
N-Benzylmethyl-amine
14C-phenylethylamine
(2-phenylethyl)amine
2-(phenyl)ethylamine
2-Phenylethanamine #
2-(aminoethyl)benzene
Phenethylamine, 99%
Phenethylamine, .beta.
2-Phenethylamine, liquid
Phenethylamine, >=99%
SCHEMBL968
Bmse000377
PHENETHYLAMINE [MI]
B-phenylaethylamin (german)
WLN: Z2R
PHENETHYLAMINE [FHFI]
MLS001066395
MLS001075768
SCHEMBL330324
GTPL2144
PHENETHYLAMINE [WHO-DD]
BDBM10758
2-PHENYLETHYLAMINE [HSDB]
HMS2267J14
HMS3886K21
NSC10811
STR01455
S5347
STL264196
2-Phenethylamine, analytical standard
2-phenylethanamine (ACD/Name 4.0)
2-phenylethylamine (ACD/Name 4.0)
AKOS000119084
CCG-266078
CS-W011199
DB04325
HY-W010483
NCGC00163366-01
NCGC00163366-04
DB-002852
NS00010853
P0085
C05332
D78532
Q407411
Phenethylamine, purified by redistillation, >=99.5%
60BC7032-7CEC-4B97-B365-EA6E475E6E3C
InChI=1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H
- Meniso BG, Boru AD, et al. (2019). Phytochemical investigation and evaluation of antimirobial activities of stem bark of Morella salicifolia. Bull. Chem. Soc. Ethiop. 2019, 33(2), 293-306. [View]
Pubchem:
1001
Cas:
64-04-0
Gnps:
CCMSLIB00000220002
Zinc:
ZINC000006579654
Kegg Ligand:
C05332
Chebi:
18397
Nmrshiftdb2:
20032292
Metabolights:
MTBLC18397
Chembl:
CHEMBL610
Comptox:
DTXSID5058773
Drugbank:
DB04325
Bindingdb:
10758
CPRiL:
9335
SMILES: c1ccccc1
Level: 0
Mol. Weight: 121.18 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.31
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.81
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.42
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.38
- Plasma Protein Binding
- 24.49
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.4
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.06
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.5
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.48
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 3.33
- Rat (Acute)
- 2.57
- Rat (Chronic Oral)
- 2.04
- Fathead Minnow
- 3.49
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 200.64
- Hydration Free Energy
- -6.17
- Log(D) at pH=7.4
- 1.08
- Log(P)
- 1.22
- Log S
- -0.54
- Log(Vapor Pressure)
- -0.75
- Melting Point
- 35.37
- pKa Acid
- 12.43
- pKa Basic
- 9.88
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Acetylcholinesterase | P04058 | ACES_TETCF | Tetronarce californica | 2 | 0.7864 |
| Short form salivary protein D7R4 | Q7PNF2 | Q9BIH3_ANOGA | Anopheles gambiae | 2 | 0.7690 |
| Nitric oxide synthase 1 | P29476 | NOS1_RAT | Rattus norvegicus | 2 | 0.7677 |
| Histidinol dehydrogenase | P06988 | HISX_ECOLI | Escherichia coli | 2 | 0.7570 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7477 |
| Cytochrome P450 monooxygenase PikC | O87605 | PIKC_STRVZ | Streptomyces venezuelae | 2 | 0.7333 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 2 | 0.7295 |
| Archaeal actin homolog | Q9HKL4 | ACTH_THEAC | Thermoplasma acidophilum | 2 | 0.7290 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7278 |
| Disintegrin and metalloproteinase domain-containing protein 17 | P78536 | ADA17_HUMAN | Homo sapiens | 2 | 0.7244 |
| Adenosine 5'-monophosphoramidase HINT1 | P80912 | HINT1_RABIT | Oryctolagus cuniculus | 2 | 0.7241 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7236 |
| Pteridine reductase 1 | Q01782 | PTR1_LEIMA | Leishmania major | 2 | 0.7213 |
| Glycoside Hydrolase Family 13 | Q65MI2 | Q65MI2_BACLD | Bacillus licheniformis | 2 | 0.7201 |
| Aminopeptidase N | P15145 | AMPN_PIG | Sus scrofa | 2 | 0.7174 |
| Acidic mammalian chitinase | Q9BZP6 | CHIA_HUMAN | Homo sapiens | 2 | 0.7153 |
| Karilysin | D0EM77 | KLY_TANFA | Tannerella forsythia | 2 | 0.7130 |
| Proline iminopeptidase | O32449 | PIP_SERMA | Serratia marcescens | 2 | 0.7124 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 2 | 0.7119 |
| Proline iminopeptidase | O32449 | PIP_SERMA | Serratia marcescens | 2 | 0.7101 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 2 | 0.7082 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 2 | 0.7075 |
| 3'-5' exoribonuclease Rv2179c | P9WJ73 | EXRBN_MYCTU | Mycobacterium tuberculosis | 2 | 0.7071 |
| Lactoperoxidase | P80025 | PERL_BOVIN | Bos taurus | 2 | 0.7065 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 2 | 0.7064 |
| Ribonuclease 4 | P15468 | RNAS4_PIG | Sus scrofa | 2 | 0.7059 |
| Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 2 | 0.7054 |
| Poly [ADP-ribose] polymerase 1 | P09874 | PARP1_HUMAN | Homo sapiens | 2 | 0.7054 |
| Nuclear receptor subfamily 4immunitygroup A member 1 | P22736 | NR4A1_HUMAN | Homo sapiens | 2 | 0.7049 |
| Queuine tRNA-ribosyltransferase | P28720 | TGT_ZYMMO | Zymomonas mobilis subsp. mobilis | 2 | 0.7039 |
| Urokinase-type plasminogen activator | P00749 | UROK_HUMAN | Homo sapiens | 2 | 0.7037 |