1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethan-1-amine

• ChemBase ID: 264938
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: c1(cc(c(cc1)OC)OC)C(Cc1c(C)cccc1)N
• Canonical SMILES: COc1cc(ccc1OC)C(Cc1ccccc1C)N
• InChI: InChI=1S/C17H21NO2/c1-12-6-4-5-7-13(12)10-15(18)14-8-9-16(19-2)17(11-14)20-3/h4-9,11,15H,10,18H2,1-3H3
• InChIKey: BBBWZQLIGIACCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethanamine
• Synonyms: 1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD09810563
• PubChem SID: 164320848
• PubChem CID: 24258100

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37067133
• LogD (pH = 7.4): 1.2055324
• Log P: 3.3699944
• Molar Refractivity: 81.5368 cm^3
• Polarizability: 31.872673 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.078

Product Information

• Purity: 95%