N-(adamantan-1-yl)-2-bromo-2-methylpropanamide

• ChemBase ID: 85215
• Molecular Formular: C14H22BrNO
• Molecular Mass: 300.23458
• Monoisotopic Mass: 299.08847633
• SMILES: N(C12CC3CC(C1)CC(C2)C3)C(=O)C(Br)(C)C
• Canonical SMILES: O=C(C(Br)(C)C)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H22BrNO/c1-13(2,15)12(17)16-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,3-8H2,1-2H3,(H,16,17)
• InChIKey: IOKOGKRBNVSSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-2-bromo-2-methylpropanamide
• IUPAC Traditional name: N-(adamantan-1-yl)-2-bromo-2-methylpropanamide
• Synonyms: N1-(1-adamantyl)-2-bromo-2-methylpropanamide

Database IDs

• MDL Number: MFCD02682108
• PubChem SID: 162072331
• PubChem CID: 2795225

CALCULATED PROPERTIES

• Acid pKa: 13.245499
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0091634
• LogD (pH = 7.4): 3.009163
• Log P: 3.0091634
• Molar Refractivity: 71.9233 cm^3
• Polarizability: 28.222958 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true