[(3-chlorophenyl)methyl][2-(4-methoxyphenyl)ethyl]amine

• ChemBase ID: 311323
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: c1c(Cl)cccc1CNCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNCc1cccc(c1)Cl
• InChI: InChI=1S/C16H18ClNO/c1-19-16-7-5-13(6-8-16)9-10-18-12-14-3-2-4-15(17)11-14/h2-8,11,18H,9-10,12H2,1H3
• InChIKey: SSABSWMOXYAYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chlorophenyl)methyl][2-(4-methoxyphenyl)ethyl]amine
• IUPAC Traditional name: [(3-chlorophenyl)methyl][2-(4-methoxyphenyl)ethyl]amine
• Synonyms: (3-chlorobenzyl)[2-(4-methoxyphenyl)ethyl]amine

Database IDs

• CAS Number: 353773-94-1
• MDL Number: MFCD02052614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7952998
• LogD (pH = 7.4): 1.7436136
• Log P: 3.9911025
• Molar Refractivity: 79.9416 cm^3
• Polarizability: 31.279366 Å^3
• Polar Surface Area: 21.26 Å^2