2-(cyclohexylamino)-1-phenylethan-1-one

• ChemBase ID: 114161
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: C(=O)(CNC1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CNC1CCCCC1
• InChI: InChI=1S/C14H19NO/c16-14(12-7-3-1-4-8-12)11-15-13-9-5-2-6-10-13/h1,3-4,7-8,13,15H,2,5-6,9-11H2
• InChIKey: KWSXEPSCFXBAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylamino)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(cyclohexylamino)-1-phenylethanone
• Synonyms: 2-(cyclohexylamino)-1-phenylethanone

Database IDs

• MDL Number: MFCD16481081
• PubChem SID: 162099503
• PubChem CID: 427075

CALCULATED PROPERTIES

• Acid pKa: 18.082241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11396255
• LogD (pH = 7.4): 1.816729
• Log P: 2.8386145
• Molar Refractivity: 65.6093 cm^3
• Polarizability: 25.931011 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.221

Product Information

• Purity: 95%