2-(2-methoxyphenyl)-2-(methylamino)cyclohexan-1-one

• ChemBase ID: 128324
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: CNC1(CCCCC1=O)c1ccccc1OC
• Canonical SMILES: CNC1(CCCCC1=O)c1ccccc1OC
• InChI: InChI=1S/C14H19NO2/c1-15-14(10-6-5-9-13(14)16)11-7-3-4-8-12(11)17-2/h3-4,7-8,15H,5-6,9-10H2,1-2H3
• InChIKey: OYAUVHORXFUVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-2-(methylamino)cyclohexan-1-one
• IUPAC Traditional name: 2-(2-methoxyphenyl)-2-(methylamino)cyclohexan-1-one
• Synonyms: Methoxyketamine

Database IDs

• CAS Number: 7063-51-6
• PubChem SID: 162222632
• PubChem CID: 57483650
• Chemspider ID: 27470964
• Wikipedia Title: Methoxyketamine

CALCULATED PROPERTIES

• Acid pKa: 18.841799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48898634
• LogD (pH = 7.4): 2.157845
• Log P: 2.5855868
• Molar Refractivity: 67.2122 cm^3
• Polarizability: 26.602732 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true