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

• ChemBase ID: 35573
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: C(=O)(Nc1ccc(cc1)OC)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1)OC)Br
• InChI: InChI=1S/C11H14BrNO2/c1-3-10(12)11(14)13-8-4-6-9(15-2)7-5-8/h4-7,10H,3H2,1-2H3,(H,13,14)
• InChIKey: RDJQQRGZUVZLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02939927
• PubChem SID: 160998880
• PubChem CID: 4568703

CALCULATED PROPERTIES

• Acid pKa: 14.024067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8674107
• LogD (pH = 7.4): 2.8674104
• Log P: 2.8674107
• Molar Refractivity: 64.1388 cm^3
• Polarizability: 24.13979 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false