2-bromo-N-(1-phenylpropyl)acetamide

• ChemBase ID: 32419
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: N(C(=O)CBr)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1ccccc1)NC(=O)CBr
• InChI: InChI=1S/C11H14BrNO/c1-2-10(13-11(14)8-12)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)
• InChIKey: YAPHGMLKADNBMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(1-phenylpropyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(1-phenylpropyl)acetamide
• Synonyms: 2-Bromo-N-(1-phenylpropyl)acetamide

Database IDs

• MDL Number: MFCD12026689
• PubChem SID: 160995726
• PubChem CID: 10753530

CALCULATED PROPERTIES

• Acid pKa: 12.224108
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5797973
• LogD (pH = 7.4): 2.5797915
• Log P: 2.5797973
• Molar Refractivity: 60.6547 cm^3
• Polarizability: 23.407894 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false