N,N'-DIPHENYLETHYLENEDIAMINE

Mainterm	N,N'-DIPHENYLETHYLENEDIAMINE
CAS Reg.No.(or other ID)	150-61-8
Regnum	177.2600

From www.fda.gov

2D Structure
CID	67422
IUPAC Name	N,N'-diphenylethane-1,2-diamine
InChI	InChI=1S/C14H16N2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChI Key	NOUUUQMKVOUUNR-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)NCCNC2=CC=CC=C2
Molecular Formula	C14H16N2
Wikipedia	1,2-dianilinoethane

From Pubchem

Property Name	Property Value
Molecular Weight	212.296
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Complexity	150.0
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 A j B E A Q w 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 Y C L A k Z G U I A h g k A D I y A c Q 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 A A = =
Topological Polar Surface Area	24.1
Monoisotopic Mass	212.131
Exact Mass	212.131
XLogP3	None
XLogP3-AA	3.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	0.8898
Human Intestinal Absorption	HIA+	0.8095
Caco-2 Permeability	Caco2+	0.7542
P-glycoprotein Substrate	Substrate	0.5786
P-glycoprotein Inhibitor	Non-inhibitor	0.8099
P-glycoprotein Inhibitor	Non-inhibitor	0.8891
Renal Organic Cation Transporter	Non-inhibitor	0.5529
Distribution
Subcellular localization	Lysosome	0.5960
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8339
CYP450 2D6 Substrate	Non-substrate	0.5000
CYP450 3A4 Substrate	Non-substrate	0.7846
CYP450 1A2 Inhibitor	Inhibitor	0.9066
CYP450 2C9 Inhibitor	Non-inhibitor	0.6131
CYP450 2D6 Inhibitor	Non-inhibitor	0.6581
CYP450 2C19 Inhibitor	Inhibitor	0.7697
CYP450 3A4 Inhibitor	Non-inhibitor	0.8192
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5623
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7536
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6134
AMES Toxicity	AMES toxic	0.7556
Carcinogens	Non-carcinogens	0.5297
Fish Toxicity	High FHMT	0.9142
Tetrahymena Pyriformis Toxicity	High TPT	0.9682
Honey Bee Toxicity	Low HBT	0.7932
Biodegradation	Not ready biodegradable	0.9761
Acute Oral Toxicity	III	0.6053
Carcinogenicity (Three-class)	Non-required	0.7037

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1569	LogS
Caco-2 Permeability	1.3565	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5412	LD50, mol/kg
Fish Toxicity	1.4127	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6889	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Aralkylamines
Direct Parent	Phenylalkylamines
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Aniline and substituted anilines Secondary alkylarylamines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylalkylamine - 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 phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.