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

• ChemBase ID: 35559
• Molecular Formular: C12H16BrNO2
• Molecular Mass: 286.16494
• Monoisotopic Mass: 285.03644076
• SMILES: C(=O)(Nc1ccc(cc1)OCC)C(Br)CC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)C(CC)Br
• InChI: InChI=1S/C12H16BrNO2/c1-3-11(13)12(15)14-9-5-7-10(8-6-9)16-4-2/h5-8,11H,3-4H2,1-2H3,(H,14,15)
• InChIKey: WUTMQQXLKSVBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00297409
• PubChem SID: 160998866
• PubChem CID: 4568701

CALCULATED PROPERTIES

• Acid pKa: 14.016769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2242186
• LogD (pH = 7.4): 3.2242184
• Log P: 3.2242186
• Molar Refractivity: 68.8874 cm^3
• Polarizability: 25.957376 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false