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

• ChemBase ID: 234508
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: c1(cc(C(=O)C)ccc1OC)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(ccc1OC)C(=O)C)CC
• InChI: InChI=1S/C14H21NO2/c1-5-15(6-2)10-13-9-12(11(3)16)7-8-14(13)17-4/h7-9H,5-6,10H2,1-4H3
• InChIKey: HWQXADPWWSVKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93344-82-2
• MDL Number: MFCD00607766
• PubChem SID: 164290418
• PubChem CID: 789767

CALCULATED PROPERTIES

• Acid pKa: 16.243015
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.09141535
• LogD (pH = 7.4): 1.5943882
• Log P: 2.0282347
• Molar Refractivity: 70.9639 cm^3
• Polarizability: 27.314522 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.693

Product Information

• Purity: 95%