N-[(2-methoxyphenyl)methyl]-3-oxobutanamide

• ChemBase ID: 310724
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(CC(=O)C)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CC(=O)C
• InChI: InChI=1S/C12H15NO3/c1-9(14)7-12(15)13-8-10-5-3-4-6-11(10)16-2/h3-6H,7-8H2,1-2H3,(H,13,15)
• InChIKey: DPAZAAMOYPROLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-3-oxobutanamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-3-oxobutanamide
• Synonyms: N-(2-methoxybenzyl)-3-oxobutanamide

Database IDs

• CAS Number: 331713-77-0
• MDL Number: MFCD00844470

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98204154
• LogD (pH = 7.4): 0.9818847
• Log P: 0.98204356
• Molar Refractivity: 60.3336 cm^3
• Polarizability: 23.340324 Å^3
• Polar Surface Area: 55.4 Å^2