2-[(2H5)ethylamino]-2-(3-methoxyphenyl)cyclohexan-1-one

• ChemBase ID: 172751
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: C1CCCC(C1=O)(c1cccc(c1)OC)NCC
• Canonical SMILES: CCNC1(CCCCC1=O)c1cccc(c1)OC
• InChI: InChI=1S/C15H21NO2/c1-3-16-15(10-5-4-9-14(15)17)12-7-6-8-13(11-12)18-2/h6-8,11,16H,3-5,9-10H2,1-2H3
• InChIKey: LPKTWLVEGBNOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₅)ethylamino]-2-(3-methoxyphenyl)cyclohexan-1-one
• IUPAC Traditional name: 2-[(^2H₅)ethylamino]-2-(3-methoxyphenyl)cyclohexan-1-one
• Synonyms: 2-[(Ethyl-d5)amino]-2-(3-methoxyphenyl)cyclohexanone; Methoxetamine-d5

Database IDs

• PubChem SID: 164228661
• PubChem CID: 71750007

CALCULATED PROPERTIES

• Acid pKa: 18.752697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41276374
• LogD (pH = 7.4): 2.1463068
• Log P: 2.9423947
• Molar Refractivity: 71.9608 cm^3
• Polarizability: 28.446175 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M226302

Labelled Methoxetamine. Methoxetamine (MXE) or 3-MeO-2-Oxo-PCE is a chemical of the arylcyclohexylamine class. Methoxetamine is considered an analog of Ketamine (K165300) that also contains structural features of eticyclidine and 3-MeO-PCP, and is thought

REFERENCES

• Ward, J. et al.: Clin. Toxicol., 49, 874 (2011)
• Wood, D.M. et al.: Eur. J. Clin. Pharmacol., 68, 853 (2011)
• Corazza, O. et al.: Hum. Psychopharmacol. Clin. Exp., 27, 145 (2011)