2-bromo-3-methyl-N-(2-methylbutan-2-yl)butanamide

• ChemBase ID: 254256
• Molecular Formular: C10H20BrNO
• Molecular Mass: 250.1759
• Monoisotopic Mass: 249.07282627
• SMILES: C(=O)(NC(CC)(C)C)C(Br)C(C)C
• Canonical SMILES: CCC(NC(=O)C(C(C)C)Br)(C)C
• InChI: InChI=1S/C10H20BrNO/c1-6-10(4,5)12-9(13)8(11)7(2)3/h7-8H,6H2,1-5H3,(H,12,13)
• InChIKey: PWUHPOWMNGWAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-N-(2-methylbutan-2-yl)butanamide
• IUPAC Traditional name: 2-bromo-3-methyl-N-(2-methylbutan-2-yl)butanamide
• Synonyms: 2-bromo-3-methyl-N-(2-methylbutan-2-yl)butanamide

Database IDs

• MDL Number: MFCD09934834
• PubChem SID: 164310166
• PubChem CID: 24696200

CALCULATED PROPERTIES

• Acid pKa: 13.488096
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9489684
• LogD (pH = 7.4): 2.948968
• Log P: 2.9489684
• Molar Refractivity: 58.9184 cm^3
• Polarizability: 23.053007 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.898

Product Information

• Purity: 95%