2-bromo-N-tert-butyl-3-methylbutanamide

• ChemBase ID: 254251
• Molecular Formular: C9H18BrNO
• Molecular Mass: 236.14932
• Monoisotopic Mass: 235.0571762
• SMILES: C(=O)(NC(C)(C)C)C(Br)C(C)C
• Canonical SMILES: CC(C(C(=O)NC(C)(C)C)Br)C
• InChI: InChI=1S/C9H18BrNO/c1-6(2)7(10)8(12)11-9(3,4)5/h6-7H,1-5H3,(H,11,12)
• InChIKey: CRJGBGHVAPNGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-tert-butyl-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-tert-butyl-3-methylbutanamide
• Synonyms: 2-bromo-N-tert-butyl-3-methylbutanamide

Database IDs

• MDL Number: MFCD01069194
• PubChem SID: 164310161
• PubChem CID: 13866528

CALCULATED PROPERTIES

• Acid pKa: 13.4234295
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.426446
• LogD (pH = 7.4): 2.4264455
• Log P: 2.426446
• Molar Refractivity: 54.3944 cm^3
• Polarizability: 21.236036 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.369

Product Information

• Purity: 95%