N,N-DIMETHYLOCTANAMINE
General Information
| Mainterm | N,N-DIMETHYLOCTANAMINE |
| CAS Reg.No.(or other ID) | 7378-99-6 |
| Regnum |
178.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16224 |
| IUPAC Name | N,N-dimethyloctan-1-amine |
| InChI | InChI=1S/C10H23N/c1-4-5-6-7-8-9-10-11(2)3/h4-10H2,1-3H3 |
| InChI Key | UQKAOOAFEFCDGT-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCN(C)C |
| Molecular Formula | C10H23N |
| Wikipedia | octyldimethylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 157.301 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 7 |
| Complexity | 69.3 |
| 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 A A A A A C A D B A A Q C A A M A A 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 I A g A A E A A A A A A A A A A E Q g 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 = = |
| Topological Polar Surface Area | 3.2 |
| Monoisotopic Mass | 157.183 |
| Exact Mass | 157.183 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9688 |
| Human Intestinal Absorption | HIA+ | 0.9838 |
| Caco-2 Permeability | Caco2+ | 0.7458 |
| P-glycoprotein Substrate | Non-substrate | 0.5223 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8389 |
| Non-inhibitor | 0.8170 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5634 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6802 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8581 |
| CYP450 2D6 Substrate | Non-substrate | 0.5402 |
| CYP450 3A4 Substrate | Non-substrate | 0.5158 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5090 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9480 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9208 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9268 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9825 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9621 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7187 |
| Non-inhibitor | 0.5703 | |
| AMES Toxicity | Non AMES toxic | 0.9354 |
| Carcinogens | Carcinogens | 0.6932 |
| Fish Toxicity | High FHMT | 0.7905 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7764 |
| Honey Bee Toxicity | High HBT | 0.5129 |
| Biodegradation | Not ready biodegradable | 0.5229 |
| Acute Oral Toxicity | II | 0.7356 |
| Carcinogenicity (Three-class) | Non-required | 0.7378 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7771 | LogS |
| Caco-2 Permeability | 1.2106 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.9560 | LD50, mol/kg |
| Fish Toxicity | 1.2561 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1777 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Tertiary amines |
| Direct Parent | Trialkylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tertiary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. |
From ClassyFire