N-butyl-1-butanamine
General Information
| Mainterm | N-butyl-1-butanamine |
| CAS Reg.No.(or other ID) | 111-92-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8148 |
| IUPAC Name | N-butylbutan-1-amine |
| InChI | InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3 |
| InChI Key | JQVDAXLFBXTEQA-UHFFFAOYSA-N |
| Canonical SMILES | CCCCNCCCC |
| Molecular Formula | C8H19N |
| Wikipedia | dibutylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 129.247 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 37.8 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y 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 L A A A A A A A A A A A A A A A A A A A A A A I A I A A A A A A A A g A A E A A A A E A 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 = = |
| Topological Polar Surface Area | 12.0 |
| Monoisotopic Mass | 129.152 |
| Exact Mass | 129.152 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9434 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8230 |
| P-glycoprotein Substrate | Substrate | 0.5742 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7882 |
| Non-inhibitor | 0.8424 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6791 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9486 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8745 |
| CYP450 2D6 Substrate | Substrate | 0.6165 |
| CYP450 3A4 Substrate | Non-substrate | 0.7584 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6167 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9322 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7893 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9125 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9710 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9473 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5809 |
| Non-inhibitor | 0.7051 | |
| AMES Toxicity | Non AMES toxic | 0.9469 |
| Carcinogens | Carcinogens | 0.5167 |
| Fish Toxicity | High FHMT | 0.8301 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9576 |
| Honey Bee Toxicity | High HBT | 0.5117 |
| Biodegradation | Ready biodegradable | 0.8142 |
| Acute Oral Toxicity | II | 0.7819 |
| Carcinogenicity (Three-class) | Non-required | 0.7328 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3774 | LogS |
| Caco-2 Permeability | 1.4562 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.8035 | LD50, mol/kg |
| Fish Toxicity | 0.6640 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1578 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Secondary amines |
| Direct Parent | Dialkylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. |
From ClassyFire