1-(adamantan-1-yl)-2-[(propan-2-yl)amino]ethan-1-one

• ChemBase ID: 311219
• Molecular Formular: C15H25NO
• Molecular Mass: 235.3651
• Monoisotopic Mass: 235.19361443
• SMILES: C12(C(=O)CNC(C)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CC(NCC(=O)C12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C15H25NO/c1-10(2)16-9-14(17)15-6-11-3-12(7-15)5-13(4-11)8-15/h10-13,16H,3-9H2,1-2H3
• InChIKey: QAWMGAIRTARNEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-2-[(propan-2-yl)amino]ethan-1-one
• IUPAC Traditional name: 1-(adamantan-1-yl)-2-(isopropylamino)ethanone
• Synonyms: 1-(1-adamantyl)-2-(isopropylamino)ethanone

Database IDs

• CAS Number: 487012-61-3
• MDL Number: MFCD01957474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.04189872
• LogD (pH = 7.4): 1.6198659
• Log P: 2.9912353
• Molar Refractivity: 69.2411 cm^3
• Polarizability: 27.775448 Å^3
• Polar Surface Area: 29.1 Å^2