2-bromo-N-(2-methylpropyl)acetamide

• ChemBase ID: 57279
• Molecular Formular: C6H12BrNO
• Molecular Mass: 194.06958
• Monoisotopic Mass: 193.01022601
• SMILES: C(=O)(NCC(C)C)CBr
• Canonical SMILES: BrCC(=O)NCC(C)C
• InChI: InChI=1S/C6H12BrNO/c1-5(2)4-8-6(9)3-7/h5H,3-4H2,1-2H3,(H,8,9)
• InChIKey: CYAVQYCNDWTSGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2-methylpropyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(2-methylpropyl)acetamide
• Synonyms: 2-Bromo-N-isobutylacetamide

Database IDs

• CAS Number: 95331-76-3
• MDL Number: MFCD10686559
• PubChem SID: 162062042
• PubChem CID: 246263

CALCULATED PROPERTIES

• Acid pKa: 13.38967
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.16053
• LogD (pH = 7.4): 1.1605296
• Log P: 1.16053
• Molar Refractivity: 40.8435 cm^3
• Polarizability: 15.81277 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false