{2-[(4-methoxyphenyl)(phenyl)methoxy]ethyl}dimethylamine hydrochloride

• ChemBase ID: 172516
• 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)(phenyl)methoxy]ethyl}dimethylamine hydrochloride
• IUPAC Traditional name: {2-[(4-methoxyphenyl)(phenyl)methoxy]ethyl}dimethylamine hydrochloride
• Synonyms: 2-[(4-Methoxyphenyl)phenylmethoxy]-N,N-dimethylethanamine Hydrochloride; 2-(p-Methoxy-.alpha.-phenylbenzyloxy)-N,N-dimethylethylamine Hydrochloride; Histaphen Hydrochloride; Histaphene-Hydrochloride; Postafen Hydrochloride; Salve Hydrochloride; Medrylamine Hydrochloride

Database IDs

• CAS Number: 6027-00-5
• PubChem SID: 164228426
• PubChem CID: 71749889

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: 33.88525 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M203400

An antibacterial agent.

REFERENCES

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