1-{3-[(diethylamino)methyl]-4-hydroxyphenyl}ethan-1-one hydrochloride

• ChemBase ID: 242550
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: c1(cc(C(=O)C)ccc1O)CN(CC)CC.Cl
• Canonical SMILES: CCN(Cc1cc(ccc1O)C(=O)C)CC.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-4-14(5-2)9-12-8-11(10(3)15)6-7-13(12)16;/h6-8,16H,4-5,9H2,1-3H3;1H
• InChIKey: KWWDRZMSBBDDJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(diethylamino)methyl]-4-hydroxyphenyl}ethan-1-one hydrochloride
• IUPAC Traditional name: 1-{3-[(diethylamino)methyl]-4-hydroxyphenyl}ethanone hydrochloride
• Synonyms: 1-{3-[(diethylamino)methyl]-4-hydroxyphenyl}ethanone hydrochloride

Database IDs

• CAS Number: 93390-71-7
• MDL Number: MFCD07289841
• PubChem SID: 164298460
• PubChem CID: 9551996

CALCULATED PROPERTIES

• Acid pKa: 6.0713444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11745846
• LogD (pH = 7.4): 0.52408785
• Log P: 0.53158396
• Molar Refractivity: 66.4816 cm^3
• Polarizability: 25.397625 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.297

Product Information

• Purity: 95%
• Salt Data: HCl