2-bromo-N-(2,4-dimethylpentan-3-yl)-2-methylpropanamide

• ChemBase ID: 73469
• Molecular Formular: C11H22BrNO
• Molecular Mass: 264.20248
• Monoisotopic Mass: 263.08847633
• SMILES: N(C(=O)C(C)(C)Br)C(C(C)C)C(C)C
• Canonical SMILES: CC(C(C(C)C)NC(=O)C(Br)(C)C)C
• InChI: InChI=1S/C11H22BrNO/c1-7(2)9(8(3)4)13-10(14)11(5,6)12/h7-9H,1-6H3,(H,13,14)
• InChIKey: IFMILRMHIGXRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,4-dimethylpentan-3-yl)-2-methylpropanamide
• IUPAC Traditional name: 2-bromo-N-(2,4-dimethylpentan-3-yl)-2-methylpropanamide
• Synonyms: N1-(1-isopropyl-2-methylpropyl)-2-bromo-2-methylpropanamide; 2-Bromo-N-(2,4-dimethylpent-3-yl)-2-methylpropionamide

Database IDs

• CAS Number: 69959-91-7
• MDL Number: MFCD00829207
• PubChem SID: 162038388
• PubChem CID: 2735560

CALCULATED PROPERTIES

• Acid pKa: 13.57075
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4661303
• LogD (pH = 7.4): 3.46613
• Log P: 3.4661303
• Molar Refractivity: 63.4651 cm^3
• Polarizability: 24.874815 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%