(2-{[(4-methoxyphenyl)(2H5)benzyl]oxy}ethyl)dimethylamine hydrochloride

• ChemBase ID: 172581
• Molecular Formular: C18H24ClNO2
• Molecular Mass: 321.84166
• Monoisotopic Mass: 321.14955669
• SMILES: c1c(ccc(c1)C(OCCN(C)C)c1ccccc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)OCCN(C)C.Cl
• InChI: InChI=1S/C18H23NO2.ClH/c1-19(2)13-14-21-18(15-7-5-4-6-8-15)16-9-11-17(20-3)12-10-16;/h4-12,18H,13-14H2,1-3H3;1H
• InChIKey: ZLOMYDCFJHNHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(4-methoxyphenyl)(^2H₅)benzyl]oxy}ethyl)dimethylamine hydrochloride
• IUPAC Traditional name: (2-{[(4-methoxyphenyl)(^2H₅)benzyl]oxy}ethyl)dimethylamine hydrochloride
• Synonyms: 2-[(4-Methoxyphenyl)(phenyl-d5)methoxy]-N,N-dimethylethanamine Hydrochloride; 2-(p-Methoxy-α-phenylbenzyloxy-d5)-N,N-dimethylethylamine Hydrochloride; Histaphen-d5 Hydrochloride; Histaphene-d5 Hydrochloride; Postafen-d5 Hydrochloride; Salve-d5 Hydrochloride; Medrylamine-d5 Hydrochloride

Database IDs

• PubChem SID: 164228491
• PubChem CID: 71749923

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36601052
• LogD (pH = 7.4): 2.0165758
• Log P: 3.494236
• Molar Refractivity: 86.3902 cm^3
• Polarizability: 33.908672 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M203402

A labelled antibacterial agent.

REFERENCES

• Cetinkaya, Y., et al.: Clin. Microb. Rev., 13, 686 (2000)
• Galimand, M., et al.: Antimicrob. Agents Chemother., 47, 2565 (2000)