MONOOCTYLDIPHENYLAMINE
General Information
| Mainterm | MONOOCTYLDIPHENYLAMINE |
| CAS Reg.No.(or other ID) | 86-25-9 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 66575 |
| IUPAC Name | N-octyl-N-phenylaniline |
| InChI | InChI=1S/C20H27N/c1-2-3-4-5-6-13-18-21(19-14-9-7-10-15-19)20-16-11-8-12-17-20/h7-12,14-17H,2-6,13,18H2,1H3 |
| InChI Key | RQVGZVZFVNMBGS-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCN(C1=CC=CC=C1)C2=CC=CC=C2 |
| Molecular Formula | C20H27N |
| Wikipedia | monooctyldiphenylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 281.443 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 9 |
| Complexity | 220.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 6 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 w Y A A A A A A A A A A B Q A A A H A A A A A A A C A j B E A Q y w I M A A A C A A C R C Q A C C A A A h A g A I i A A I Z I g I I G L A k Z G E I A h g g A D I y A c 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 | 281.214 |
| Exact Mass | 281.214 |
| XLogP3 | None |
| XLogP3-AA | 7.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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+ | 0.9765 |
| Human Intestinal Absorption | HIA+ | 0.9918 |
| Caco-2 Permeability | Caco2+ | 0.8004 |
| P-glycoprotein Substrate | Non-substrate | 0.5396 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5827 |
| Non-inhibitor | 0.6867 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6465 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.3724 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7583 |
| CYP450 2D6 Substrate | Substrate | 0.5439 |
| CYP450 3A4 Substrate | Non-substrate | 0.5725 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8158 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7616 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.7188 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8316 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7784 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8268 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7280 |
| Inhibitor | 0.6581 | |
| AMES Toxicity | Non AMES toxic | 0.8517 |
| Carcinogens | Non-carcinogens | 0.6452 |
| Fish Toxicity | High FHMT | 0.9916 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9998 |
| Honey Bee Toxicity | Low HBT | 0.7878 |
| Biodegradation | Not ready biodegradable | 0.9820 |
| Acute Oral Toxicity | III | 0.6515 |
| Carcinogenicity (Three-class) | Non-required | 0.5797 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.1480 | LogS |
| Caco-2 Permeability | 1.4712 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1751 | LD50, mol/kg |
| Fish Toxicity | -0.2047 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.8734 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Tertiary amines - Tertiary alkylarylamines |
| Direct Parent | Alkyldiarylamines |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyldiarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group. |
From ClassyFire