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1,3-propanediamine
- Family: Plantae - Myrtaceae
- Kingdom: Plantae
-
Class: Aliphatic Amine
- Subclass: Monoalkylamine
| Canonical Smiles | NCCCN |
|---|---|
| InChI | InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 |
| InChIKey | XFNJVJPLKCPIBV-UHFFFAOYSA-N |
| Formula | C3H10N2 |
| HBA | 2 |
| HBD | 2 |
| MW | 74.13 |
| Rotatable Bonds | 2 |
| TPSA | 52.04 |
| LogP | -0.71 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 5 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 74.08 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Morella salicifolia | Myrtaceae | Plantae | 385014 |
Showing of synonyms
1,3-propanediamine
1,3-diaminopropane
Propane-1,3-diamine
Trimethylenediamine
CCRIS 4054
BRN 0605277
UNII-CB3ISL56KG
AI3-25358
NSC 8154
1,3diaminopropane
A,w-Propanediamine
EINECS 203-702-7
H2N(CH2)3NH2
CHEBI:15725
1,3-Trimethylenediamine
1,3-Diamino-n-propane
NSC-8154
DIAMINOPROPANE, 1,3-
DTXSID1021906
EC 203-702-7
4-04-00-01258 (Beilstein Handbook Reference)
54018-94-9
1,3propylenediamine
Alpha,omegaPropanediamine
DTXCID301906
611-082-8
Inchi=1/c3h10n2/c4-2-1-3-5/h1-5h
Un2258
Xfnjvjplkcpibv-uhfffaoysa-n
109-76-2
1,3-Propylenediamine
3-Aminopropylamine
Alpha,omega-Propanediamine
347840-13-5
MFCD00008228
CB3ISL56KG
PROPANE, 1,3-DIAMINO-
1,3-Propane-1,1,3,3-d4-diamine
1,3-Propane-1,1,3,3-d4-diamine(9CI)
C00986
Propane-1,3-diammonium bromide
1,3-diaminopropan
1,3-diaminepropane
1,3-propane diamine
18773-03-0
Aminopropylamine
1,3-propandiamine
1,3 diaminopropane
1.3-diaminopropane
1,3 -diaminopropane
1,3-diamino propane
1,3-diamino-propane
1, 3-Diaminopropane
1,3-Propane-diamine
Spectrum_001150
SpecPlus_000418
Spectrum4_001903
Spectrum5_000586
Bmse000001
Bmse000796
Bmse000872
?,?-PROPANEDIAMINE
WLN: Z3Z
KBioGR_002492
KBioSS_001630
DivK1c_006514
CHEMBL174324
1,3-Diaminopropane, >=99%
CHEBI:35411
KBio1_001458
KBio2_001630
KBio2_004198
KBio2_006766
NSC8154
STR02314
XNA84013
BBL027701
MSK002131
STL194260
AKOS000119455
.ALPHA.,.OMEGA.-PROPANEDIAMINE
FD53866
RP10060
NCGC00178092-01
BP-21144
BP-26277
HY-42210
PD099153
1,3-Diaminopropane Dihydrobromide, >/=98%
CS-0020848
D0114
NS00001874
EN300-20409
Q161498
B4A724BF-48DB-479D-B403-B44C7C956D5B
F2191-0286
Z104478068
- 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:
428
Cas:
54018-94-9
Gnps:
CCMSLIB00000217814
Zinc:
ZINC000005828682
Kegg Ligand:
C00986
Chebi:
15725
Nmrshiftdb2:
10016948
Metabolights:
MTBLC15725
Chembl:
CHEMBL174324
Comptox:
DTXSID1021906
Pdb Ligand:
13D
CPRiL:
11064
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.1
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.460
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.47
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- -0.020
- Plasma Protein Binding
- -15.89
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-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
- 7.000
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.120
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.860
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.500
- 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
- 2.020
- Rat (Acute)
- 2.060
- Rat (Chronic Oral)
- 1.930
- Fathead Minnow
- 2.240
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 140.080
- Hydration Free Energy
- -7.780
- Log(D) at pH=7.4
- -1.280
- Log(P)
- -1.91
- Log S
- 1.18
- Log(Vapor Pressure)
- 0.58
- Melting Point
- 24.93
- pKa Acid
- 11.46
- pKa Basic
- 10.32
No predicted protein targets found for this compound.