2-(cycloheptylamino)-1-phenylethan-1-one

• ChemBase ID: 114163
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: C(=O)(CNC1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CNC1CCCCCC1
• InChI: InChI=1S/C15H21NO/c17-15(13-8-4-3-5-9-13)12-16-14-10-6-1-2-7-11-14/h3-5,8-9,14,16H,1-2,6-7,10-12H2
• InChIKey: ROPDWTSPGSEWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19321026
• PubChem SID: 162099034
• PubChem CID: 52328379

CALCULATED PROPERTIES

• Acid pKa: 18.082241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.498933
• LogD (pH = 7.4): 2.1809542
• Log P: 3.283183
• Molar Refractivity: 70.2103 cm^3
• Polarizability: 27.777023 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.663

Product Information

• Purity: 95%