3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-one

• ChemBase ID: 230898
• Molecular Formular: C15H19NO
• Molecular Mass: 229.31746
• Monoisotopic Mass: 229.14666423
• SMILES: C1=C(NCc2ccccc2)CC(CC1=O)(C)C
• Canonical SMILES: O=C1C=C(NCc2ccccc2)CC(C1)(C)C
• InChI: InChI=1S/C15H19NO/c1-15(2)9-13(8-14(17)10-15)16-11-12-6-4-3-5-7-12/h3-8,16H,9-11H2,1-2H3
• InChIKey: CCAHMSNAFCNUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-one
• Synonyms: 3-(benzylamino)-5,5-dimethylcyclohex-2-en-1-one

Database IDs

• CAS Number: 889-31-6
• PubChem SID: 164286808
• PubChem CID: 288323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7024398
• LogD (pH = 7.4): 2.7653384
• Log P: 2.7662022
• Molar Refractivity: 71.4554 cm^3
• Polarizability: 27.15763 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.373

Product Information

• Purity: 95%