N,N'-DI-O-TOLYLETHYLENEDIAMINE

Mainterm	N,N'-DI-O-TOLYLETHYLENEDIAMINE
CAS Reg.No.(or other ID)	94-92-8
Regnum	177.2600

From www.fda.gov

2D Structure
CID	66759
IUPAC Name	N,N'-bis(2-methylphenyl)ethane-1,2-diamine
InChI	InChI=1S/C16H20N2/c1-13-7-3-5-9-15(13)17-11-12-18-16-10-6-4-8-14(16)2/h3-10,17-18H,11-12H2,1-2H3
InChI Key	ZQMPWXFHAUDENN-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=CC=C1NCCNC2=CC=CC=C2C
Molecular Formula	C16H20N2
Wikipedia	N,N'-di-O-tolylethylenediamine

From Pubchem

Property Name	Property Value
Molecular Weight	240.35
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Complexity	205.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 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 A j B G A Q 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 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 g A A O A 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 = =
Topological Polar Surface Area	24.1
Monoisotopic Mass	240.163
Exact Mass	240.163
XLogP3	None
XLogP3-AA	4.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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+	0.8462
Human Intestinal Absorption	HIA+	0.7955
Caco-2 Permeability	Caco2+	0.7271
P-glycoprotein Substrate	Substrate	0.6632
P-glycoprotein Inhibitor	Inhibitor	0.5070
P-glycoprotein Inhibitor	Non-inhibitor	0.8362
Renal Organic Cation Transporter	Non-inhibitor	0.5944
Distribution
Subcellular localization	Lysosome	0.4633
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8095
CYP450 2D6 Substrate	Substrate	0.5464
CYP450 3A4 Substrate	Non-substrate	0.6478
CYP450 1A2 Inhibitor	Inhibitor	0.8002
CYP450 2C9 Inhibitor	Non-inhibitor	0.8340
CYP450 2D6 Inhibitor	Non-inhibitor	0.6255
CYP450 2C19 Inhibitor	Inhibitor	0.7627
CYP450 3A4 Inhibitor	Non-inhibitor	0.7168
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5106
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7925
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.6375
AMES Toxicity	Non AMES toxic	0.5367
Carcinogens	Non-carcinogens	0.5265
Fish Toxicity	High FHMT	0.9123
Tetrahymena Pyriformis Toxicity	High TPT	0.9957
Honey Bee Toxicity	Low HBT	0.8468
Biodegradation	Not ready biodegradable	0.9906
Acute Oral Toxicity	III	0.6681
Carcinogenicity (Three-class)	Non-required	0.5786

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6018	LogS
Caco-2 Permeability	1.3253	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5577	LD50, mol/kg
Fish Toxicity	1.3000	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6747	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Toluenes
Intermediate Tree Nodes	Not available
Direct Parent	Aminotoluenes
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aminotoluene - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.