3-[benzyl(methyl)amino]-1-(3-methoxyphenyl)-2-methylpropan-1-one

• ChemBase ID: 290040
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: O=C(c1cccc(OC)c1)C(C)CN(Cc1ccccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)C(CN(Cc1ccccc1)C)C
• InChI: InChI=1S/C19H23NO2/c1-15(13-20(2)14-16-8-5-4-6-9-16)19(21)17-10-7-11-18(12-17)22-3/h4-12,15H,13-14H2,1-3H3
• InChIKey: LPCUZXHCGXGQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(methyl)amino]-1-(3-methoxyphenyl)-2-methylpropan-1-one
• IUPAC Traditional name: 3-[benzyl(methyl)amino]-1-(3-methoxyphenyl)-2-methylpropan-1-one
• Synonyms: 3-(Benzyl(methyl)amino)-1-(3-methoxyphenyl)-2-methylpropan-1-one

Database IDs

• CAS Number: 47235-20-1
• PubChem SID: 180675571
• PubChem CID: 66570710

CALCULATED PROPERTIES

• Acid pKa: 16.07011
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8254874
• LogD (pH = 7.4): 2.5597327
• Log P: 3.7691927
• Molar Refractivity: 90.2395 cm^3
• Polarizability: 35.0935 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%