2-bromo-3,3-dimethyl-N-(propan-2-yl)butanamide

• ChemBase ID: 81989
• Molecular Formular: C9H18BrNO
• Molecular Mass: 236.14932
• Monoisotopic Mass: 235.0571762
• SMILES: N(C(=O)C(Br)C(C)(C)C)C(C)C
• Canonical SMILES: CC(NC(=O)C(C(C)(C)C)Br)C
• InChI: InChI=1S/C9H18BrNO/c1-6(2)11-8(12)7(10)9(3,4)5/h6-7H,1-5H3,(H,11,12)
• InChIKey: DLBAEXFSTOUKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,3-dimethyl-N-(propan-2-yl)butanamide
• IUPAC Traditional name: 2-bromo-N-isopropyl-3,3-dimethylbutanamide
• Synonyms: 2-Bromo-3,3-dimethyl-N-isopropylbutyramide; N1-isopropyl-2-bromo-3,3-dimethylbutanamide

Database IDs

• CAS Number: 69959-83-7
• MDL Number: MFCD00829141
• PubChem SID: 162069108
• PubChem CID: 2735559

CALCULATED PROPERTIES

• Acid pKa: 13.51772
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.52387
• LogD (pH = 7.4): 2.5238698
• Log P: 2.52387
• Molar Refractivity: 54.1543 cm^3
• Polarizability: 21.236176 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%