1-{3-[2-(dimethylamino)ethoxy]phenyl}ethan-1-one

• ChemBase ID: 265211
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(C(=O)C)cc(OCCN(C)C)ccc1
• Canonical SMILES: CN(CCOc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C12H17NO2/c1-10(14)11-5-4-6-12(9-11)15-8-7-13(2)3/h4-6,9H,7-8H2,1-3H3
• InChIKey: XHHBWAMNZNCRKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(dimethylamino)ethoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[2-(dimethylamino)ethoxy]phenyl}ethanone
• Synonyms: 1-{3-[2-(dimethylamino)ethoxy]phenyl}ethan-1-one

Database IDs

• MDL Number: MFCD09948588
• PubChem SID: 164321121
• PubChem CID: 24708922

CALCULATED PROPERTIES

• Acid pKa: 15.953015
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1062295
• LogD (pH = 7.4): 0.6611688
• Log P: 1.3918666
• Molar Refractivity: 60.9431 cm^3
• Polarizability: 23.631792 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.9

Product Information

• Purity: 95%