4-{1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-en-1-yl}phenol

• ChemBase ID: 167243
• Molecular Formular: C24H25NO2
• Molecular Mass: 359.4608
• Monoisotopic Mass: 359.18852905
• SMILES: c1cc(ccc1O)/C(=C(\CC)/c1ccccc1)/c1ccc(cc1)OCCN
• Canonical SMILES: NCCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccc(cc1)O
• InChI: InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3
• InChIKey: YCQBLTPGQSYLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-en-1-yl}phenol
• IUPAC Traditional name: 4-{1-[4-(2-aminoethoxy)phenyl]-2-phenylbut-1-en-1-yl}phenol
• Synonyms: 4-[1-[4-(2-Aminoethoxy)phenyl]-2-phenyl-1-buten-1-yl]phenol; (E/Z)-N,N-Didesmethyl-4-hydroxy Tamoxifen

Database IDs

• CAS Number: 1217237-98-3
• PubChem SID: 162261376
• PubChem CID: 68037237

CALCULATED PROPERTIES

• Acid pKa: 9.618213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.276472
• LogD (pH = 7.4): 3.4074953
• Log P: 4.649481
• Molar Refractivity: 120.3424 cm^3
• Polarizability: 43.34352 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 185-192°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D441120

A metabolite of Tamoxifen.