2-bromo-N-(3,4-dimethoxyphenyl)propanamide

• ChemBase ID: 34761
• Molecular Formular: C11H14BrNO3
• Molecular Mass: 288.13776
• Monoisotopic Mass: 287.01570531
• SMILES: C(=O)(Nc1cc(c(cc1)OC)OC)C(Br)C
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)C(Br)C
• InChI: InChI=1S/C11H14BrNO3/c1-7(12)11(14)13-8-4-5-9(15-2)10(6-8)16-3/h4-7H,1-3H3,(H,13,14)
• InChIKey: QELKSBIJCLTLSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3,4-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 2-bromo-N-(3,4-dimethoxyphenyl)propanamide
• Synonyms: 2-Bromo-N-(3,4-dimethoxyphenyl)propanamide

Database IDs

• MDL Number: MFCD12027132
• PubChem SID: 160998068
• PubChem CID: 25219542

CALCULATED PROPERTIES

• Acid pKa: 13.642288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.187217
• LogD (pH = 7.4): 2.1872168
• Log P: 2.187217
• Molar Refractivity: 66.078 cm^3
• Polarizability: 24.889025 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false