(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 |
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: | 12.4Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 6.5 |
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