(2E)-1-{2-[2-hydroxy-3-(propylamino)(2H5)propoxy]phenyl}-3-phenylprop-2-en-1-one hydrochloride

• ChemBase ID: 165685
• Molecular Formular: C21H26ClNO3
• Molecular Mass: 375.88904
• Monoisotopic Mass: 375.16012138
• SMILES: c1cccc(c1C(=O)/C=C/c1ccccc1)OCC(CNCCC)O.Cl
• Canonical SMILES: CCCNCC(COc1ccccc1C(=O)/C=C/c1ccccc1)O.Cl
• InChI: InChI=1S/C21H25NO3.ClH/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17;/h3-13,18,22-23H,2,14-16H2,1H3;1H/b13-12+
• InChIKey: ZEEAPJXCYWUQND-UEIGIMKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{2-[2-hydroxy-3-(propylamino)(^2H₅)propoxy]phenyl}-3-phenylprop-2-en-1-one hydrochloride
• IUPAC Traditional name: (2E)-1-{2-[2-hydroxy-3-(propylamino)(^2H₅)propoxy]phenyl}-3-phenylprop-2-en-1-one hydrochloride
• Synonyms: (2E)-1-[2-[(2RS)-2-Hydroxy-3-(propylamino)propoxy]phenyl]-3-phenyl-2-propen-1-one-d5 Hydrochloride; (2E)-Dehydro Propafenone-d5 Hydrochloride

Database IDs

• PubChem SID: 162259818
• PubChem CID: 71315336

CALCULATED PROPERTIES

• Acid pKa: 14.086349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42765462
• LogD (pH = 7.4): 1.4218706
• Log P: 3.6172462
• Molar Refractivity: 101.2997 cm^3
• Polarizability: 39.219563 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D230042

Labelled Propafenone (P757500) impurity.