[(3-chlorophenyl)methyl][(3,4-dimethoxyphenyl)methyl]amine

• ChemBase ID: 311343
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: c1(c(ccc(c1)CNCc1cc(Cl)ccc1)OC)OC
• Canonical SMILES: COc1cc(CNCc2cccc(c2)Cl)ccc1OC
• InChI: InChI=1S/C16H18ClNO2/c1-19-15-7-6-13(9-16(15)20-2)11-18-10-12-4-3-5-14(17)8-12/h3-9,18H,10-11H2,1-2H3
• InChIKey: FCTFPEAPJBUBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chlorophenyl)methyl][(3,4-dimethoxyphenyl)methyl]amine
• IUPAC Traditional name: [(3-chlorophenyl)methyl][(3,4-dimethoxyphenyl)methyl]amine
• Synonyms: (3-chlorobenzyl)(3,4-dimethoxybenzyl)amine

Database IDs

• CAS Number: 423736-96-3
• MDL Number: MFCD02107044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6176807
• LogD (pH = 7.4): 2.215159
• Log P: 3.54477
• Molar Refractivity: 81.6498 cm^3
• Polarizability: 32.021847 Å^3
• Polar Surface Area: 30.49 Å^2