2-bromo-N,3-dimethyl-N-phenylbutanamide

• ChemBase ID: 254263
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: C(=O)(N(c1ccccc1)C)C(Br)C(C)C
• Canonical SMILES: BrC(C(=O)N(c1ccccc1)C)C(C)C
• InChI: InChI=1S/C12H16BrNO/c1-9(2)11(13)12(15)14(3)10-7-5-4-6-8-10/h4-9,11H,1-3H3
• InChIKey: LQSBQCHYDXEEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,3-dimethyl-N-phenylbutanamide
• IUPAC Traditional name: 2-bromo-N,3-dimethyl-N-phenylbutanamide
• Synonyms: 2-bromo-N,3-dimethyl-N-phenylbutanamide

Database IDs

• MDL Number: MFCD09938923
• PubChem SID: 164310173
• PubChem CID: 24699969

CALCULATED PROPERTIES

• Acid pKa: 18.850185
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2541208
• LogD (pH = 7.4): 3.2541208
• Log P: 3.2541208
• Molar Refractivity: 65.2631 cm^3
• Polarizability: 25.224485 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.317

Product Information

• Purity: 95%