SEC-BUTYLAMINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | SEC-BUTYLAMINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 13952-84-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24874 |
| IUPAC Name | butan-2-amine |
| InChI | InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3 |
| InChI Key | BHRZNVHARXXAHW-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)N |
| Molecular Formula | C4H11N |
| Wikipedia | sec-butylamine |
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 | 19.6 |
| 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 C C j 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 |
| XLogP3 | None |
| XLogP3-AA | 0.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9604 |
| Human Intestinal Absorption | HIA+ | 0.9964 |
| Caco-2 Permeability | Caco2+ | 0.6889 |
| P-glycoprotein Substrate | Non-substrate | 0.7769 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9243 |
| Non-inhibitor | 0.9791 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9064 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9314 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8729 |
| CYP450 2D6 Substrate | Substrate | 0.6707 |
| CYP450 3A4 Substrate | Non-substrate | 0.7708 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8161 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9470 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6210 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9326 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9567 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9284 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9764 |
| Non-inhibitor | 0.9239 | |
| AMES Toxicity | Non AMES toxic | 0.9499 |
| Carcinogens | Carcinogens | 0.6569 |
| Fish Toxicity | Low FHMT | 0.6041 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9168 |
| Honey Bee Toxicity | High HBT | 0.5777 |
| Biodegradation | Ready biodegradable | 0.5234 |
| Acute Oral Toxicity | II | 0.8827 |
| Carcinogenicity (Three-class) | Non-required | 0.6390 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.0828 | LogS |
| Caco-2 Permeability | 1.0882 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5139 | LD50, mol/kg |
| Fish Toxicity | 2.3318 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7555 | 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