2-bromo-N-(4-methoxyphenyl)propanamide

• ChemBase ID: 35729
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: C(=O)(Nc1ccc(cc1)OC)C(Br)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)C(Br)C
• InChI: InChI=1S/C10H12BrNO2/c1-7(11)10(13)12-8-3-5-9(14-2)6-4-8/h3-7H,1-2H3,(H,12,13)
• InChIKey: OHKOKTSMJKGAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-methoxyphenyl)propanamide
• IUPAC Traditional name: 2-bromo-N-(4-methoxyphenyl)propanamide
• Synonyms: 2-Bromo-N-(4-methoxyphenyl)propanamide

Database IDs

• MDL Number: MFCD06665990
• PubChem SID: 160999036
• PubChem CID: 532259

CALCULATED PROPERTIES

• Acid pKa: 14.036665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3448882
• LogD (pH = 7.4): 2.3448882
• Log P: 2.3448882
• Molar Refractivity: 59.6148 cm^3
• Polarizability: 22.325531 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false