2-bromo-N-(2,2-dimethylpropyl)-3,3-dimethylbutanamide

• ChemBase ID: 82104
• Molecular Formular: C11H22BrNO
• Molecular Mass: 264.20248
• Monoisotopic Mass: 263.08847633
• SMILES: N(C(=O)C(C(C)(C)C)Br)CC(C)(C)C
• Canonical SMILES: O=C(C(C(C)(C)C)Br)NCC(C)(C)C
• InChI: InChI=1S/C11H22BrNO/c1-10(2,3)7-13-9(14)8(12)11(4,5)6/h8H,7H2,1-6H3,(H,13,14)
• InChIKey: QBTLERYPTUZMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00830735
• PubChem SID: 162069223
• PubChem CID: 2778097

CALCULATED PROPERTIES

• Acid pKa: 13.738214
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.372791
• LogD (pH = 7.4): 3.372791
• Log P: 3.372791
• Molar Refractivity: 63.1292 cm^3
• Polarizability: 24.873606 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true