PROPYLAMINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 1-AMINOPROPANE |
| Chemical Names: | PROPYLAMINE |
| CAS number: | 107-10-8 |
| COE number: | 11004 |
| JECFA number: | 1580 |
| FEMA number: | 4237 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | S |
| Report: | TRS 934-JECFA 65/89 |
| Tox Monograph: | FAS 60-JECFA 69/630 |
| Specification: | FAO JECFA Monographs 5/137 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7852 |
| IUPAC Name | propan-1-amine |
| InChI | InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3 |
| InChI Key | WGYKZJWCGVVSQN-UHFFFAOYSA-N |
| Canonical SMILES | CCCN |
| Molecular Formula | C3H9N |
| Wikipedia | propylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 59.112 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 7.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B C 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 C 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 A 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 | 26.0 |
| Monoisotopic Mass | 59.073 |
| Exact Mass | 59.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9398 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.8195 |
| P-glycoprotein Substrate | Non-substrate | 0.6881 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9065 |
| Non-inhibitor | 0.9147 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7713 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9477 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8644 |
| CYP450 2D6 Substrate | Substrate | 0.6333 |
| CYP450 3A4 Substrate | Non-substrate | 0.7771 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7175 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9092 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8129 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9101 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9421 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8682 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8541 |
| Non-inhibitor | 0.8448 | |
| AMES Toxicity | Non AMES toxic | 0.8947 |
| Carcinogens | Carcinogens | 0.6546 |
| Fish Toxicity | Low FHMT | 0.8472 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9388 |
| Honey Bee Toxicity | High HBT | 0.5234 |
| Biodegradation | Ready biodegradable | 0.8863 |
| Acute Oral Toxicity | II | 0.7849 |
| Carcinogenicity (Three-class) | Non-required | 0.6854 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1844 | LogS |
| Caco-2 Permeability | 1.3015 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2346 | LD50, mol/kg |
| Fish Toxicity | 2.6137 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8352 | 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