4-(benzylamino)cyclohexan-1-one

• ChemBase ID: 288294
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: O=C1CCC(NCc2ccccc2)CC1
• Canonical SMILES: O=C1CCC(CC1)NCc1ccccc1
• InChI: InChI=1S/C13H17NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2
• InChIKey: NMCDGVLRNAILQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylamino)cyclohexan-1-one
• IUPAC Traditional name: 4-(benzylamino)cyclohexan-1-one
• Synonyms: 4-(Benzylamino)cyclohexanone; 4-Benzylamino-cyclohexanone

Database IDs

• CAS Number: 142009-99-2
• PubChem SID: 180673825
• PubChem CID: 15932625

CALCULATED PROPERTIES

• Acid pKa: 18.741884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.055971
• LogD (pH = 7.4): -0.21391903
• Log P: 2.1516476
• Molar Refractivity: 60.9616 cm^3
• Polarizability: 24.104446 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%