(2-{4-[(E)-2-bromo-1,2-diphenylethenyl]phenoxy}ethyl)dimethylamine

• ChemBase ID: 162860
• Molecular Formular: C24H24BrNO
• Molecular Mass: 422.35746
• Monoisotopic Mass: 421.10412639
• SMILES: c1cc(ccc1OCCN(C)C)/C(=C(\c1ccccc1)/Br)/c1ccccc1
• Canonical SMILES: CN(CCOc1ccc(cc1)/C(=C(\c1ccccc1)/Br)/c1ccccc1)C
• InChI: InChI=1S/C24H24BrNO/c1-26(2)17-18-27-22-15-13-20(14-16-22)23(19-9-5-3-6-10-19)24(25)21-11-7-4-8-12-21/h3-16H,17-18H2,1-2H3/b24-23+
• InChIKey: IAJYQHATSIOBSH-WCWDXBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(E)-2-bromo-1,2-diphenylethenyl]phenoxy}ethyl)dimethylamine; {2-[4-(2-bromo-1,2-diphenylethenyl)phenoxy]ethyl}dimethylamine
• IUPAC Traditional name: (2-{4-[(E)-2-bromo-1,2-diphenylethenyl]phenoxy}ethyl)dimethylamine; {2-[4-(2-bromo-1,2-diphenylethenyl)phenoxy]ethyl}dimethylamine
• Synonyms: 2-[4-[(1E)-2-Bromo-1,2-diphenylethenyl]phenoxy]-N,N-dimethyl-ethanamine; trans-(E)-1-Bromo-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-diphenylethene; 2-[4-(2-Bromo-1,2-diphenylethenyl)phenoxy]-N,N-dimethyl-ethanamine; (E,Z)-1-Bromo-2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-diphenylethene

Database IDs

• CAS Number: 19076-79-0; 19118-19-5
• PubChem SID: 162256995
• PubChem CID: 3036712

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8624656
• LogD (pH = 7.4): 4.550271
• Log P: 5.9260297
• Molar Refractivity: 127.082 cm^3
• Polarizability: 45.220695 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 105-107°C; 113-115°C

DETAILS

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REFERENCES

• Richardson Jr., A. et al.: J. Pharm. Sci. 65(10)
• 1545-1547 (1976)
• Richardson Jr., A. et al.: J. Pharm. Sci. 65(10)
• 1545-1547 (1976)