2-bromo-N,N-dimethylbutanamide

• ChemBase ID: 59265
• Molecular Formular: C6H12BrNO
• Molecular Mass: 194.06958
• Monoisotopic Mass: 193.01022601
• SMILES: C(=O)(N(C)C)C(Br)CC
• Canonical SMILES: CCC(C(=O)N(C)C)Br
• InChI: InChI=1S/C6H12BrNO/c1-4-5(7)6(9)8(2)3/h5H,4H2,1-3H3
• InChIKey: NNWWOIPEHSLORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,N-dimethylbutanamide
• IUPAC Traditional name: 2-bromo-N,N-dimethylbutanamide
• Synonyms: 2-Bromo-N,N-dimethylbutanamide

Database IDs

• CAS Number: 39221-60-8
• MDL Number: MFCD17235599
• PubChem SID: 162064028
• PubChem CID: 3016061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2311895
• LogD (pH = 7.4): 1.2311895
• Log P: 1.2311895
• Molar Refractivity: 41.0139 cm^3
• Polarizability: 15.814452 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false