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

• ChemBase ID: 162715
• Molecular Formular: C17H21BrClNO
• Molecular Mass: 370.71174
• Monoisotopic Mass: 369.04950398
• SMILES: c1c(ccc(c1)C(OCCN(C)C)c1ccccc1)Br.Cl
• Canonical SMILES: CN(CCOC(c1ccc(cc1)Br)c1ccccc1)C.Cl
• InChI: InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H
• InChIKey: ZQDJSWUEGOYDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-bromophenyl)(phenyl)methoxy]ethyl}dimethylamine hydrochloride
• IUPAC Traditional name: bromodiphenhydramine hydrochloride
• Synonyms: 2-[(4-Bromophenyl)phenylmethoxy]-N,N-dimethylethanamine Hydrochloride; 2-[(p-Bromo-α-phenylbenzyl)oxy]-N,N-dimethylethylamine Hydrochloride; 2-(4-Bromodiphenylmethoxy)ethyldimethylamine Hydrochloride; Ambodryl Hydrochloride; Bromdiphenhydramine Hydrochloride; Bromdiphenylhydramine Hydrochloride; Bromodiphenhydramine Hydrochloride; NSC 36113; β-(p-Bromobenzhydryloxy)ethyldimethylamine Hydrochloride; Bromazine Hydrochloride

Database IDs

• CAS Number: 1808-12-4
• PubChem SID: 162256850
• PubChem CID: 519514

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2924345
• LogD (pH = 7.4): 2.9429996
• Log P: 4.42066
• Molar Refractivity: 87.5498 cm^3
• Polarizability: 33.998177 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B678525

Antihistaminic.

REFERENCES

• Vespalec, R., et al.: Chem. Rev., 100, 3715 (2000)
• Wang, W., et al.: Anal. Lett., 34, 569 (2000)
• Scriba, G., et al.: J. Pharm. Biomed. Anal., 27, 373 (2000)