DIBENZYLAMINE

From www.fda.gov

2D Structure
CID	7656
IUPAC Name	N-benzyl-1-phenylmethanamine
InChI	InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2
InChI Key	BWLUMTFWVZZZND-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)CNCC2=CC=CC=C2
Molecular Formula	C14H15N
Wikipedia	dibenzylamine

From Pubchem

Property Name	Property Value
Molecular Weight	197.281
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Complexity	137.0
CACTVS Substructure Key Fingerprint	A A A D c c B y 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 D B G A Q w A I L A A A C A A i B C A A C C A A A g A A A I i I A I B I g I I C K A k R G E I A h g g A C I i A c Q g A A O 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	197.12
Exact Mass	197.12
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.9608
Human Intestinal Absorption	HIA+	0.9937
Caco-2 Permeability	Caco2+	0.8375
P-glycoprotein Substrate	Non-substrate	0.6667
P-glycoprotein Inhibitor	Non-inhibitor	0.9006
P-glycoprotein Inhibitor	Non-inhibitor	0.8382
Renal Organic Cation Transporter	Inhibitor	0.5000
Distribution
Subcellular localization	Lysosome	0.7458
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8209
CYP450 2D6 Substrate	Non-substrate	0.7503
CYP450 3A4 Substrate	Non-substrate	0.8162
CYP450 1A2 Inhibitor	Inhibitor	0.8224
CYP450 2C9 Inhibitor	Inhibitor	0.5171
CYP450 2D6 Inhibitor	Non-inhibitor	0.6270
CYP450 2C19 Inhibitor	Inhibitor	0.7259
CYP450 3A4 Inhibitor	Non-inhibitor	0.7813
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7754
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6459
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6950
AMES Toxicity	Non AMES toxic	0.9420
Carcinogens	Non-carcinogens	0.6127
Fish Toxicity	High FHMT	0.7534
Tetrahymena Pyriformis Toxicity	High TPT	0.9856
Honey Bee Toxicity	Low HBT	0.5068
Biodegradation	Not ready biodegradable	0.6464
Acute Oral Toxicity	III	0.8906
Carcinogenicity (Three-class)	Non-required	0.6502

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5082	LogS
Caco-2 Permeability	1.8900	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2102	LD50, mol/kg
Fish Toxicity	1.2992	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8034	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylmethylamines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylmethylamines
Alternative Parents	Dialkylamines Hydrocarbon derivatives Organopnictogen compounds Aralkylamines Benzylamines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylmethylamine - Benzylamine - Aralkylamine - Secondary amine - Secondary aliphatic 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 phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.