N-ISOPROPYL-N'-PHENYL-P-PHENYLENEDIAMINE

Mainterm	N-ISOPROPYL-N'-PHENYL-P-PHENYLENEDIAMINE
CAS Reg.No.(or other ID)	101-72-4
Regnum	177.2600

From www.fda.gov

2D Structure
CID	7573
IUPAC Name	1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
InChI	InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3
InChI Key	OUBMGJOQLXMSNT-UHFFFAOYSA-N
Canonical SMILES	CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2
Molecular Formula	C15H18N2
Wikipedia	N-isopropyl-N-phenyl-4-phenylenediamine

From Pubchem

Property Name	Property Value
Molecular Weight	226.323
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	201.0
CACTVS Substructure Key Fingerprint	A A A D c e B z 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 Q A A A A C C j B E A Q y w I L A A A C A A C R C Q A C C A A A h A g A I i I A I Z I g I I G L A k Z G E I A h g k A D I y A c Q A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	24.1
Monoisotopic Mass	226.147
Exact Mass	226.147
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

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9217
Human Intestinal Absorption	HIA+	0.9709
Caco-2 Permeability	Caco2+	0.7976
P-glycoprotein Substrate	Non-substrate	0.6974
P-glycoprotein Inhibitor	Non-inhibitor	0.8555
P-glycoprotein Inhibitor	Non-inhibitor	0.9182
Renal Organic Cation Transporter	Non-inhibitor	0.8400
Distribution
Subcellular localization	Mitochondria	0.5364
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7712
CYP450 2D6 Substrate	Non-substrate	0.7986
CYP450 3A4 Substrate	Non-substrate	0.6682
CYP450 1A2 Inhibitor	Inhibitor	0.6107
CYP450 2C9 Inhibitor	Inhibitor	0.6139
CYP450 2D6 Inhibitor	Non-inhibitor	0.6720
CYP450 2C19 Inhibitor	Inhibitor	0.7859
CYP450 3A4 Inhibitor	Non-inhibitor	0.8309
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8115
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9752
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8081
AMES Toxicity	Non AMES toxic	0.8593
Carcinogens	Carcinogens	0.6137
Fish Toxicity	High FHMT	0.9515
Tetrahymena Pyriformis Toxicity	High TPT	0.9975
Honey Bee Toxicity	Low HBT	0.7334
Biodegradation	Not ready biodegradable	0.9830
Acute Oral Toxicity	III	0.8728
Carcinogenicity (Three-class)	Non-required	0.4131

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.9548	LogS
Caco-2 Permeability	1.6488	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4655	LD50, mol/kg
Fish Toxicity	0.8884	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.6719	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Aralkylamines - Phenylalkylamines
Direct Parent	Phenylisopropylamines
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Aniline and substituted anilines Secondary alkylarylamines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylisopropylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Secondary amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylisopropylamines. These are organic aromatic compounds containing a 1-phenylpropan-2-amine moiety.