4-(dibenzylamino)cyclohexan-1-one

• ChemBase ID: 69040
• Molecular Formular: C20H23NO
• Molecular Mass: 293.40272
• Monoisotopic Mass: 293.17796436
• SMILES: C1(=O)CCC(CC1)N(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1CCC(CC1)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C20H23NO/c22-20-13-11-19(12-14-20)21(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2
• InChIKey: ZDHRRHRWHFBMQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dibenzylamino)cyclohexan-1-one
• IUPAC Traditional name: 4-(dibenzylamino)cyclohexan-1-one
• Synonyms: 4-(Dibenzylamino)cyclohexanone

Database IDs

• CAS Number: 149506-79-6; 723286-79-1
• MDL Number: MFCD16659682
• PubChem SID: 162034769
• PubChem CID: 22009902

CALCULATED PROPERTIES

• Acid pKa: 18.714424
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0112209
• LogD (pH = 7.4): 2.5552933
• Log P: 4.2591686
• Molar Refractivity: 90.8689 cm^3
• Polarizability: 35.581474 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%