General Information

Mainterm4,4'-DIMETHOXYDIPHENYLAMINE
CAS Reg.No.(or other ID)101-70-2
Regnum 177.2600

From www.fda.gov

Computed Descriptors

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2D Structure
CID7571
IUPAC Name4-methoxy-N-(4-methoxyphenyl)aniline
InChIInChI=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 KeyVCOONNWIINSFBA-UHFFFAOYSA-N
Canonical SMILESCOC1=CC=C(C=C1)NC2=CC=C(C=C2)OC
Molecular FormulaC14H15NO2
Wikipedia4,4'-dimethoxydiphenylamine

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight229.279
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Complexity184.0
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 Area30.5
Monoisotopic Mass229.11
Exact Mass229.11
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count17
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8982
Human Intestinal AbsorptionHIA+0.9948
Caco-2 PermeabilityCaco2+0.8461
P-glycoprotein SubstrateNon-substrate0.7959
P-glycoprotein InhibitorNon-inhibitor0.7291
Non-inhibitor0.8548
Renal Organic Cation TransporterNon-inhibitor0.7933
Distribution
Subcellular localizationMitochondria0.6199
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7648
CYP450 2D6 SubstrateSubstrate0.5773
CYP450 3A4 SubstrateSubstrate0.5165
CYP450 1A2 InhibitorInhibitor0.8397
CYP450 2C9 InhibitorNon-inhibitor0.8382
CYP450 2D6 InhibitorNon-inhibitor0.7499
CYP450 2C19 InhibitorInhibitor0.6794
CYP450 3A4 InhibitorNon-inhibitor0.5569
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7875
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8404
Non-inhibitor0.8129
AMES ToxicityAMES toxic0.5531
CarcinogensNon-carcinogens0.7393
Fish ToxicityHigh FHMT0.7606
Tetrahymena Pyriformis ToxicityHigh TPT0.9898
Honey Bee ToxicityHigh HBT0.6464
BiodegradationNot ready biodegradable0.8855
Acute Oral ToxicityIII0.8593
Carcinogenicity (Three-class)Danger0.3584

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.3877LogS
Caco-2 Permeability1.6103LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.9556LD50, mol/kg
Fish Toxicity0.8922pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9372pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassPhenol ethers
SubclassAminophenyl ethers
Intermediate Tree NodesNot available
Direct ParentAminophenyl ethers
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsAminophenyl 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
DescriptionThis 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