N-PHENYLBENZENAMINE REACTION PRODUCTS WITH 2,4,4-TRIMETHYLPENTENES

Mainterm	N-PHENYLBENZENAMINE REACTION PRODUCTS WITH 2,4,4-TRIMETHYLPENTENES
CAS Reg.No.(or other ID)	68411-46-1
Regnum	178.2010 177.1210 178.3570

From www.fda.gov

2D Structure
CID	6455945
IUPAC Name	N-phenylaniline;2,4,4-trimethylpent-1-ene
InChI	InChI=1S/C12H11N.C8H16/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-7(2)6-8(3,4)5/h1-10,13H;1,6H2,2-5H3
InChI Key	NRBLRTXFXBXILY-UHFFFAOYSA-N
Canonical SMILES	CC(=C)CC(C)(C)C.C1=CC=C(C=C1)NC2=CC=CC=C2
Molecular Formula	C20H27N

From Pubchem

Property Name	Property Value
Molecular Weight	281.443
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Complexity	199.0
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 Q A A A A D g i B E A A y w I L A A A C A A i R C Q A C C A A A h A g A I i A A A 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 N 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	12.0
Monoisotopic Mass	281.214
Exact Mass	281.214
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9144
Human Intestinal Absorption	HIA+	0.9798
Caco-2 Permeability	Caco2+	0.7343
P-glycoprotein Substrate	Non-substrate	0.6152
P-glycoprotein Inhibitor	Inhibitor	0.6451
P-glycoprotein Inhibitor	Inhibitor	0.6368
Renal Organic Cation Transporter	Non-inhibitor	0.8080
Distribution
Subcellular localization	Lysosome	0.4476
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8055
CYP450 2D6 Substrate	Non-substrate	0.7671
CYP450 3A4 Substrate	Substrate	0.5618
CYP450 1A2 Inhibitor	Non-inhibitor	0.5532
CYP450 2C9 Inhibitor	Inhibitor	0.6048
CYP450 2D6 Inhibitor	Inhibitor	0.6598
CYP450 2C19 Inhibitor	Inhibitor	0.6711
CYP450 3A4 Inhibitor	Inhibitor	0.8264
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9355
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9372
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8004
AMES Toxicity	Non AMES toxic	0.9210
Carcinogens	Carcinogens	0.5241
Fish Toxicity	High FHMT	0.9972
Tetrahymena Pyriformis Toxicity	High TPT	0.9987
Honey Bee Toxicity	High HBT	0.5772
Biodegradation	Not ready biodegradable	0.9924
Acute Oral Toxicity	III	0.8624
Carcinogenicity (Three-class)	Non-required	0.4652

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.6267	LogS
Caco-2 Permeability	1.8677	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9637	LD50, mol/kg
Fish Toxicity	-0.3882	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.5328	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Aniline and substituted anilines
Intermediate Tree Nodes	Not available
Direct Parent	Aniline and substituted anilines
Alternative Parents	Organopnictogen compounds Secondary amines Olefins Hydrocarbon derivatives Branched unsaturated hydrocarbons Primary aromatic amines Unsaturated aliphatic hydrocarbons
Molecular Framework	Not available
Substituents	Aniline or substituted anilines - Primary aromatic amine - Branched unsaturated hydrocarbon - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon derivative - Organonitrogen compound - Olefin - Amine - Hydrocarbon - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.