ISOBUTYLAMINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ISOBUTYLAMINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 78-81-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6558 |
| IUPAC Name | 2-methylpropan-1-amine |
| InChI | InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3 |
| InChI Key | KDSNLYIMUZNERS-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)CN |
| Molecular Formula | C4H11N |
| Wikipedia | isobutylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 73.139 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 17.6 |
| 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 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 | 73.089 |
| Exact Mass | 73.089 |
| 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+ | 0.9626 |
| Human Intestinal Absorption | HIA+ | 0.9940 |
| Caco-2 Permeability | Caco2+ | 0.7058 |
| P-glycoprotein Substrate | Non-substrate | 0.7957 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9642 |
| Non-inhibitor | 0.9308 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8381 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9293 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8790 |
| CYP450 2D6 Substrate | Non-substrate | 0.6239 |
| CYP450 3A4 Substrate | Non-substrate | 0.7433 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7884 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9104 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8643 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9575 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9461 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9335 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9517 |
| Non-inhibitor | 0.8805 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.7111 |
| Fish Toxicity | Low FHMT | 0.6166 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7651 |
| Honey Bee Toxicity | High HBT | 0.6369 |
| Biodegradation | Ready biodegradable | 0.8001 |
| Acute Oral Toxicity | II | 0.7951 |
| Carcinogenicity (Three-class) | Non-required | 0.5684 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4725 | LogS |
| Caco-2 Permeability | 1.2974 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4829 | LD50, mol/kg |
| Fish Toxicity | 2.6739 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3849 | 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