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

• ChemBase ID: 234654
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(cc(C(=O)C)ccc1OC)CN(C)C
• Canonical SMILES: COc1ccc(cc1CN(C)C)C(=O)C
• InChI: InChI=1S/C12H17NO2/c1-9(14)10-5-6-12(15-4)11(7-10)8-13(2)3/h5-7H,8H2,1-4H3
• InChIKey: JOQIFNHFGHVTIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02734414
• PubChem SID: 164290564
• PubChem CID: 817025

CALCULATED PROPERTIES

• Molar Refractivity: 61.4667 cm^3
• Polarizability: 23.626736 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.243032
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2732751
• LogD (pH = 7.4): 1.1442215
• Log P: 1.3146188

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.635

Product Information

• Purity: 95%