2-METHYLBUTYLAMINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 1-AMINO-2-METHYLBUTANE |
| Chemical Names: | 2-METHYLBUTYLAMINE |
| CAS number: | 96-15-1 |
| COE number: | 1102 |
| JECFA number: | 1586 |
| FEMA number: | 4241 |
| 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: | RS 952-JECFA 69/154 |
| Tox Monograph: | FAS 60-JECFA 69/630 |
| Specification: | FAO JECFA Monographs 5/137 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7283 |
| IUPAC Name | 2-methylbutan-1-amine |
| InChI | InChI=1S/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3 |
| InChI Key | VJROPLWGFCORRM-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)CN |
| Molecular Formula | C5H13N |
| Wikipedia | 2-methylbutylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 87.166 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 27.1 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i 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 D Q 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 g A A A A A A A E 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 A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.0 |
| Monoisotopic Mass | 87.105 |
| Exact Mass | 87.105 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9711 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7645 |
| P-glycoprotein Substrate | Non-substrate | 0.7307 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9594 |
| Non-inhibitor | 0.9450 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8459 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9420 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8979 |
| CYP450 2D6 Substrate | Non-substrate | 0.6003 |
| CYP450 3A4 Substrate | Non-substrate | 0.7891 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7861 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8588 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7333 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9399 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9429 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9126 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9610 |
| Non-inhibitor | 0.8748 | |
| AMES Toxicity | Non AMES toxic | 0.9536 |
| Carcinogens | Carcinogens | 0.6985 |
| Fish Toxicity | Low FHMT | 0.5375 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8900 |
| Honey Bee Toxicity | High HBT | 0.6340 |
| Biodegradation | Ready biodegradable | 0.8441 |
| Acute Oral Toxicity | II | 0.9057 |
| Carcinogenicity (Three-class) | Non-required | 0.6437 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5510 | LogS |
| Caco-2 Permeability | 1.4040 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4949 | LD50, mol/kg |
| Fish Toxicity | 2.8270 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5284 | 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