4,4-diphenyl-N-(propan-2-yl)cyclohexan-1-amine hydrochloride

• ChemBase ID: 176857
• Molecular Formular: C21H28ClN
• Molecular Mass: 329.90672
• Monoisotopic Mass: 329.19102758
• SMILES: C1CC(CCC1(c1ccccc1)c1ccccc1)NC(C)C.Cl
• Canonical SMILES: CC(NC1CCC(CC1)(c1ccccc1)c1ccccc1)C.Cl
• InChI: InChI=1S/C21H27N.ClH/c1-17(2)22-20-13-15-21(16-14-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,17,20,22H,13-16H2,1-2H3;1H
• InChIKey: BMBNXHMQMNPCIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-diphenyl-N-(propan-2-yl)cyclohexan-1-amine hydrochloride
• IUPAC Traditional name: N-isopropyl-4,4-diphenylcyclohexan-1-amine hydrochloride
• Synonyms: N-(1-Methylethyl)-4,4-diphenylcyclohexanamine Hydrochloride; N-Isopropyl-4,4-diphenylcyclohexylamine Hydrochloride; EMD 9806; HSp 2986; Monoverin; Sistalgin; Pramiverin Hydrochloride

Database IDs

• CAS Number: 14334-41-9
• PubChem SID: 164232767
• PubChem CID: 197926

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9956725
• LogD (pH = 7.4): 2.1953228
• Log P: 5.2344494
• Molar Refractivity: 104.5831 cm^3
• Polarizability: 37.341663 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P700780

A cyclohexanamine derivative with spasmolytic and analgesic activity. An effective anticholinergic agent.

REFERENCES

• Chieri, R. A.: Arzneim.-Forsch., 26, 696 (1976)
• Enenkel, H.J.: Arzneim.-Forsch., 26, 690 (1976)