4,4'-DIMETHOXYDIPHENYLAMINE
General Information
Mainterm | 4,4'-DIMETHOXYDIPHENYLAMINE |
CAS Reg.No.(or other ID) | 101-70-2 |
Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 7571 |
IUPAC Name | 4-methoxy-N-(4-methoxyphenyl)aniline |
InChI | InChI=1S/C14H15NO2/c1-16-13-7-3-11(4-8-13)15-12-5-9-14(17-2)10-6-12/h3-10,15H,1-2H3 |
InChI Key | VCOONNWIINSFBA-UHFFFAOYSA-N |
Canonical SMILES | COC1=CC=C(C=C1)NC2=CC=C(C=C2)OC |
Molecular Formula | C14H15NO2 |
Wikipedia | 4,4'-dimethoxydiphenylamine |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 229.279 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 3 |
Rotatable Bond Count | 4 |
Complexity | 184.0 |
CACTVS Substructure Key Fingerprint | A A A D c c B y 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 A A w Y A A A A A A A A A A B Q A A A H g A Q A A A A C A y B k A I y x o L A B A C A A C R C Q A C C C A A h I g A I i A A G b I g M J m L E s Z u E M C h k 0 B H I 6 A e w Q A A A A E A A A A A A A A A A g A A A A A A A A A A A A A A A A A = = |
Topological Polar Surface Area | 30.5 |
Monoisotopic Mass | 229.11 |
Exact Mass | 229.11 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 17 |
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+ | 0.8982 |
Human Intestinal Absorption | HIA+ | 0.9948 |
Caco-2 Permeability | Caco2+ | 0.8461 |
P-glycoprotein Substrate | Non-substrate | 0.7959 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.7291 |
Non-inhibitor | 0.8548 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.7933 |
Distribution | ||
Subcellular localization | Mitochondria | 0.6199 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.7648 |
CYP450 2D6 Substrate | Substrate | 0.5773 |
CYP450 3A4 Substrate | Substrate | 0.5165 |
CYP450 1A2 Inhibitor | Inhibitor | 0.8397 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8382 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.7499 |
CYP450 2C19 Inhibitor | Inhibitor | 0.6794 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.5569 |
CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7875 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8404 |
Non-inhibitor | 0.8129 | |
AMES Toxicity | AMES toxic | 0.5531 |
Carcinogens | Non-carcinogens | 0.7393 |
Fish Toxicity | High FHMT | 0.7606 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9898 |
Honey Bee Toxicity | High HBT | 0.6464 |
Biodegradation | Not ready biodegradable | 0.8855 |
Acute Oral Toxicity | III | 0.8593 |
Carcinogenicity (Three-class) | Danger | 0.3584 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -4.3877 | LogS |
Caco-2 Permeability | 1.6103 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.9556 | LD50, mol/kg |
Fish Toxicity | 0.8922 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.9372 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Benzenoids |
Class | Phenol ethers |
Subclass | Aminophenyl ethers |
Intermediate Tree Nodes | Not available |
Direct Parent | Aminophenyl ethers |
Alternative Parents | |
Molecular Framework | Aromatic homomonocyclic compounds |
Substituents | Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Secondary amine - Ether - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound |
Description | This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring. |
From ClassyFire