[2-(3,4-dimethoxyphenyl)ethyl][(4-methylphenyl)methyl]amine

• ChemBase ID: 311062
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: c1(c(ccc(c1)CCNCc1ccc(cc1)C)OC)OC
• Canonical SMILES: COc1cc(CCNCc2ccc(cc2)C)ccc1OC
• InChI: InChI=1S/C18H23NO2/c1-14-4-6-16(7-5-14)13-19-11-10-15-8-9-17(20-2)18(12-15)21-3/h4-9,12,19H,10-11,13H2,1-3H3
• InChIKey: ORRLQZXGGQWUGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dimethoxyphenyl)ethyl][(4-methylphenyl)methyl]amine
• IUPAC Traditional name: [2-(3,4-dimethoxyphenyl)ethyl][(4-methylphenyl)methyl]amine
• Synonyms: 2-(3,4-dimethoxyphenyl)-N-(4-methylbenzyl)ethanamine

Database IDs

• CAS Number: 418789-66-9
• MDL Number: MFCD02208703

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5317354
• LogD (pH = 7.4): 1.3363358
• Log P: 3.7428079
• Molar Refractivity: 86.6412 cm^3
• Polarizability: 33.719147 Å^3
• Polar Surface Area: 30.49 Å^2