1-(2-chlorophenyl)-3-(dimethylamino)-1-(2H5)phenylpropan-1-ol hydrochloride

• ChemBase ID: 164867
• Molecular Formular: C17H21Cl2NO
• Molecular Mass: 326.26074
• Monoisotopic Mass: 325.10001966
• SMILES: Cl.c1(ccccc1C(O)(CCN(C)C)c1ccccc1)Cl
• Canonical SMILES: CN(CCC(c1ccccc1Cl)(c1ccccc1)O)C.Cl
• InChI: InChI=1S/C17H20ClNO.ClH/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18;/h3-11,20H,12-13H2,1-2H3;1H
• InChIKey: XYGSFNHCFFAJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-(dimethylamino)-1-(^2H₅)phenylpropan-1-ol hydrochloride
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-(dimethylamino)-1-(^2H₅)phenylpropan-1-ol hydrochloride
• Synonyms: 2-Chloro-α-[2-(dimethylamino)ethyl]-α-phenyl(d5)benzenemethanol; Chlophedianol-d5 Hydrochloride; α-(2-Dimethylaminoethyl)-o-chlorobenzhydrol-d5 Hydrochloride; Clofedanol-d5 Hydrochloride

Database IDs

• PubChem SID: 162259001
• PubChem CID: 71314924

CALCULATED PROPERTIES

• Acid pKa: 13.183453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.325964
• LogD (pH = 7.4): 1.974095
• Log P: 3.4578342
• Molar Refractivity: 84.9366 cm^3
• Polarizability: 33.166817 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C586922

A labelled Clofedanol hydrochloride (C586920), a cough suppressant. It has local anesthetic and antihistamine properties, and may have anticholinergic effects at high doses.

REFERENCES

• Yuizono, T., et al.: Yakugaku Zasshi, 87, 915 (1967)
• Nomura, A., et al.: Oyo Yakuri, 8, 119 (1967)