1-{4-[2-(dimethylamino)ethoxy]phenyl}-1,2-diphenylbutane-1,4-diol

• ChemBase ID: 288320
• Molecular Formular: C26H31NO3
• Molecular Mass: 405.52924
• Monoisotopic Mass: 405.23039386
• SMILES: OC(c1ccccc1)(c1ccc(OCCN(C)C)cc1)C(c1ccccc1)CCO
• Canonical SMILES: OCCC(C(c1ccccc1)(c1ccc(cc1)OCCN(C)C)O)c1ccccc1
• InChI: InChI=1S/C26H31NO3/c1-27(2)18-20-30-24-15-13-23(14-16-24)26(29,22-11-7-4-8-12-22)25(17-19-28)21-9-5-3-6-10-21/h3-16,25,28-29H,17-20H2,1-2H3
• InChIKey: CILUUGLLYLAHMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(dimethylamino)ethoxy]phenyl}-1,2-diphenylbutane-1,4-diol
• IUPAC Traditional name: 1-{4-[2-(dimethylamino)ethoxy]phenyl}-1,2-diphenylbutane-1,4-diol
• Synonyms: 1-(4-(2-(Dimethylamino)ethoxy)phenyl)-1,2-diphenylbutane-1,4-diol

Database IDs

• CAS Number: 141854-25-3
• PubChem SID: 180673851
• PubChem CID: 10905567

CALCULATED PROPERTIES

• Acid pKa: 13.115024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.95228714
• LogD (pH = 7.4): 2.6369069
• Log P: 4.022156
• Molar Refractivity: 122.0985 cm^3
• Polarizability: 47.63343 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%