2-bromo-2-phenyl-N-(2,4,4-trimethylpentan-2-yl)acetamide

• ChemBase ID: 84193
• Molecular Formular: C16H24BrNO
• Molecular Mass: 326.27186
• Monoisotopic Mass: 325.10412639
• SMILES: N(C(=O)C(c1ccccc1)Br)C(CC(C)(C)C)(C)C
• Canonical SMILES: BrC(c1ccccc1)C(=O)NC(CC(C)(C)C)(C)C
• InChI: InChI=1S/C16H24BrNO/c1-15(2,3)11-16(4,5)18-14(19)13(17)12-9-7-6-8-10-12/h6-10,13H,11H2,1-5H3,(H,18,19)
• InChIKey: KVWSMLXTFPZZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-phenyl-N-(2,4,4-trimethylpentan-2-yl)acetamide
• IUPAC Traditional name: 2-bromo-2-phenyl-N-(2,4,4-trimethylpentan-2-yl)acetamide
• Synonyms: N1-(1,1,3,3-tetramethylbutyl)-2-bromo-2-phenylacetamide

Database IDs

• MDL Number: MFCD00124740
• PubChem SID: 162071309
• PubChem CID: 2781623

CALCULATED PROPERTIES

• Log P: 4.460773
• Molar Refractivity: 83.4115 cm^3
• Polarizability: 32.550373 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.399566
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.460773
• LogD (pH = 7.4): 4.460773