(E)-N-Benzyl Sertraline - CAS 335627-22-0

Catalog:	BB073451
Product Name:	(E)-N-Benzyl Sertraline
CAS:	335627-22-0
Synonyms:	N-[4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenylidene]-benzenemethanamine; (E)-N-(4-(3,4-dichlorophenyl)-3,4-dihydronaphthalen-1(2H)-ylidene)-1-phenylmethanamine

Technical Data

IUPAC Name:	N-benzyl-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-imine
Description:	(E)-N-Benzyl Sertraline is an intermediate in the synthesis of Desmethyl Sertraline Hydrochloride (D292100), a metabolite of Sertraline. N-Desmethyl sertraline is significantly less active analogue as compared to the methylated compound, Sertraline.
Molecular Weight:	380.31
Molecular Formula:	C23H19Cl2N
Canonical SMILES:	C1CC(=NCC2=CC=CC=C2)C3=CC=CC=C3C1C4=CC(=C(C=C4)Cl)Cl
InChI:	InChI=1S/C23H19Cl2N/c24-21-12-10-17(14-22(21)25)18-11-13-23(20-9-5-4-8-19(18)20)26-15-16-6-2-1-3-7-16/h1-10,12,14,18H,11,13,15H2
InChI Key:	RLJAZNIZTJTMHW-UHFFFAOYSA-N
References:	Welch, W.M., et al. J. Med. Chem., 27, 1508 (1984),.

Complexity:	485
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	379.089455
Formal Charge:	0
Heavy Atom Count:	26
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	379.089455
Rotatable Bond Count:	3
Topological Polar Surface Area:	12.4Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	6.5