2-(2-chlorophenyl)-2-(ethylamino)cyclohexan-1-one

• ChemBase ID: 128509
• Molecular Formular: C14H18ClNO
• Molecular Mass: 251.75182
• Monoisotopic Mass: 251.10769188
• SMILES: Clc1ccccc1C1(NCC)CCCCC1=O
• Canonical SMILES: CCNC1(CCCCC1=O)c1ccccc1Cl
• InChI: InChI=1S/C14H18ClNO/c1-2-16-14(10-6-5-9-13(14)17)11-7-3-4-8-12(11)15/h3-4,7-8,16H,2,5-6,9-10H2,1H3
• InChIKey: ITBBBZIIFJJMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-(ethylamino)cyclohexan-1-one
• IUPAC Traditional name: 2-(2-chlorophenyl)-2-(ethylamino)cyclohexan-1-one
• Synonyms: N-Ethylnorketamine

Database IDs

• CAS Number: 1354634-10-8
• PubChem SID: 162222816
• PubChem CID: 57483649
• Wikipedia Title: N-Ethylnorketamine

CALCULATED PROPERTIES

• Acid pKa: 18.776356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.710432
• LogD (pH = 7.4): 3.3424008
• Log P: 3.7041106
• Molar Refractivity: 70.3024 cm^3
• Polarizability: 27.790842 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true