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

• ChemBase ID: 310855
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: c1(Cl)ccc(cc1)CCNCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNCCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClNO/c1-19-16-4-2-3-14(11-16)12-18-10-9-13-5-7-15(17)8-6-13/h2-8,11,18H,9-10,12H2,1H3
• InChIKey: ZZPGADKRRFCILJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 586333-01-9
• MDL Number: MFCD01135367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.796223
• LogD (pH = 7.4): 1.7517223
• Log P: 3.9911025
• Molar Refractivity: 79.9416 cm^3
• Polarizability: 31.276688 Å^3
• Polar Surface Area: 21.26 Å^2