(2-{4-[(1Z)-diphenyl(2H5)but-1-en-1-yl]phenoxy}ethyl)(methyl)amine

• ChemBase ID: 166581
• Molecular Formular: C25H27NO
• Molecular Mass: 357.48798
• Monoisotopic Mass: 357.20926449
• SMILES: c1c(ccc(c1)/C(=C(/CC)\c1ccccc1)/c1ccccc1)OCCNC
• Canonical SMILES: CNCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccccc1
• InChI: InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-
• InChIKey: NYDCDZSEEAUOHN-IZHYLOQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(1Z)-diphenyl(^2H₅)but-1-en-1-yl]phenoxy}ethyl)(methyl)amine
• IUPAC Traditional name: (2-{4-[(1Z)-diphenyl(^2H₅)but-1-en-1-yl]phenoxy}ethyl)(methyl)amine
• Synonyms: (Z)-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N-methylethanamine-d5; N-Demethyltamoxifen-d5; N-Desmethyl Tamoxifen-d5

Database IDs

• PubChem SID: 162260714
• PubChem CID: 45038900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.794518
• LogD (pH = 7.4): 3.8856902
• Log P: 5.968174
• Molar Refractivity: 123.1361 cm^3
• Polarizability: 44.648643 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 75-76°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer

DETAILS

Toronto Research Chemicals - D293902

A labelled metabolite of the anti-cancer drug Tamoxifen (T006000).

REFERENCES

• Fabian, C., et al.: Biopharm. Drug Dispos., 2, 381 (1981)
• Jordan, V., et al.: Breast Cancer Res. Treat., 15, 125 (1981)
• Mandlekar, S., et al.: Cancer Res., 60, 6601 (1981)
• Lim, Y., et al.: Cancer Chemother. Pharmacol., 55, 471 (1981)
• Rouanet, P., et a