N-(2H5)ethyl-1-phenylcyclohexan-1-amine hydrochloride

• ChemBase ID: 165196
• Molecular Formular: C14H22ClN
• Molecular Mass: 239.78418
• Monoisotopic Mass: 239.14407739
• SMILES: Cl.C1(CCCCC1)(c1ccccc1)NCC
• Canonical SMILES: CCNC1(CCCCC1)c1ccccc1.Cl
• InChI: InChI=1S/C14H21N.ClH/c1-2-15-14(11-7-4-8-12-14)13-9-5-3-6-10-13;/h3,5-6,9-10,15H,2,4,7-8,11-12H2,1H3;1H
• InChIKey: BDNANSUXFSDBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^2H₅)ethyl-1-phenylcyclohexan-1-amine hydrochloride
• IUPAC Traditional name: N-(^2H₅)ethyl-1-phenylcyclohexan-1-amine hydrochloride
• Synonyms: N-(Ethyl-d5)-1-phenylcyclohexanamine Hydrochloride; N-(Ethyl-d5)-1-phenyl-cyclohexylamine Hydrochloride; Eticyclidine-d5 Hydrochloride; Cyclohexamine-d5 Hydrochloride

Database IDs

• PubChem SID: 162259329
• PubChem CID: 71315071

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.38411784
• LogD (pH = 7.4): 0.94112515
• Log P: 3.6114419
• Molar Refractivity: 64.9584 cm^3
• Polarizability: 25.931253 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C987987

A labelled analog of the hallucinogen Phencyclidine (P295500).

REFERENCES

• Maddox, V.H., et al.: J. Med. Chem., 8, 230 (1965)