TRIMETHYLENEDIAMINE
General Information
| Mainterm | TRIMETHYLENEDIAMINE |
| CAS Reg.No.(or other ID) | 109-76-2 |
| Regnum |
176.180 177.1200 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 428 |
| IUPAC Name | propane-1,3-diamine |
| InChI | InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2 |
| InChI Key | XFNJVJPLKCPIBV-UHFFFAOYSA-N |
| Canonical SMILES | C(CN)CN |
| Molecular Formula | C3H10N2 |
| Wikipedia | 1,3-propanediamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 74.127 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 12.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B D A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H A A Q A A A A C A D B A A Q A A A B A A A A A A A A A A A A A A A A A A A A A A I A A A A A A A A A A Q A A A A A A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 52.0 |
| Monoisotopic Mass | 74.084 |
| Exact Mass | 74.084 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6983 |
| Human Intestinal Absorption | HIA+ | 0.9045 |
| Caco-2 Permeability | Caco2+ | 0.7749 |
| P-glycoprotein Substrate | Non-substrate | 0.6712 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9371 |
| Non-inhibitor | 0.8359 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6810 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9098 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8926 |
| CYP450 2D6 Substrate | Non-substrate | 0.5330 |
| CYP450 3A4 Substrate | Non-substrate | 0.8300 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7600 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8863 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9473 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9229 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9139 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8562 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9145 |
| Non-inhibitor | 0.8654 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.5358 |
| Fish Toxicity | Low FHMT | 0.9433 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9917 |
| Honey Bee Toxicity | Low HBT | 0.5674 |
| Biodegradation | Ready biodegradable | 0.6593 |
| Acute Oral Toxicity | II | 0.7520 |
| Carcinogenicity (Three-class) | Non-required | 0.6504 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.0527 | LogS |
| Caco-2 Permeability | 0.8932 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3455 | LD50, mol/kg |
| Fish Toxicity | 2.9505 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5749 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Primary amines |
| Direct Parent | Monoalkylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organopnictogen compound - Hydrocarbon derivative - Primary aliphatic amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. |
From ClassyFire