2-bromo-N-tert-butyl-3,3-dimethylbutanamide

• ChemBase ID: 85112
• Molecular Formular: C10H20BrNO
• Molecular Mass: 250.1759
• Monoisotopic Mass: 249.07282627
• SMILES: N(C(=O)C(C(C)(C)C)Br)C(C)(C)C
• Canonical SMILES: O=C(C(C(C)(C)C)Br)NC(C)(C)C
• InChI: InChI=1S/C10H20BrNO/c1-9(2,3)7(11)8(13)12-10(4,5)6/h7H,1-6H3,(H,12,13)
• InChIKey: HFBXIPPQGIROOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-tert-butyl-3,3-dimethylbutanamide
• IUPAC Traditional name: 2-bromo-N-tert-butyl-3,3-dimethylbutanamide
• Synonyms: N1-(tert-butyl)-2-bromo-3,3-dimethylbutanamide

Database IDs

• CAS Number: 14387-96-3
• MDL Number: MFCD00276793
• PubChem SID: 162072228
• PubChem CID: 2795136

CALCULATED PROPERTIES

• Acid pKa: 13.492885
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8044467
• LogD (pH = 7.4): 2.8044465
• Log P: 2.8044467
• Molar Refractivity: 58.7925 cm^3
• Polarizability: 23.053146 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true