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

• ChemBase ID: 35565
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: C(=O)(Nc1c(OC)cccc1)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1ccccc1OC)Br
• InChI: InChI=1S/C11H14BrNO2/c1-3-8(12)11(14)13-9-6-4-5-7-10(9)15-2/h4-8H,3H2,1-2H3,(H,13,14)
• InChIKey: CWSBSQMCZUTXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03030371
• PubChem SID: 160998872
• PubChem CID: 16486411

CALCULATED PROPERTIES

• Acid pKa: 12.035152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8674104
• LogD (pH = 7.4): 2.8674011
• Log P: 2.8674107
• Molar Refractivity: 64.1388 cm^3
• Polarizability: 24.141687 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