3-bromo-N-(2,5-dimethoxyphenyl)propanamide

• ChemBase ID: 84146
• Molecular Formular: C11H14BrNO3
• Molecular Mass: 288.13776
• Monoisotopic Mass: 287.01570531
• SMILES: N(c1cc(ccc1OC)OC)C(=O)CCBr
• Canonical SMILES: COc1ccc(cc1NC(=O)CCBr)OC
• InChI: InChI=1S/C11H14BrNO3/c1-15-8-3-4-10(16-2)9(7-8)13-11(14)5-6-12/h3-4,7H,5-6H2,1-2H3,(H,13,14)
• InChIKey: XXHULZYCZBEATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(2,5-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-bromo-N-(2,5-dimethoxyphenyl)propanamide
• Synonyms: N1-(2,5-dimethoxyphenyl)-3-bromopropanamide

Database IDs

• MDL Number: MFCD00124499
• PubChem SID: 162071262
• PubChem CID: 2781527

CALCULATED PROPERTIES

• Acid pKa: 12.214268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8554654
• LogD (pH = 7.4): 1.8554591
• Log P: 1.8554654
• Molar Refractivity: 66.2835 cm^3
• Polarizability: 24.882786 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true