(2S)-3-(dimethylamino)-1-(3-methoxyphenyl)-2-methylpropan-1-one

• ChemBase ID: 293903
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: O=C(c1cccc(OC)c1)[C@@H](C)CN(C)C
• Canonical SMILES: COc1cccc(c1)C(=O)[C@H](CN(C)C)C
• InChI: InChI=1S/C13H19NO2/c1-10(9-14(2)3)13(15)11-6-5-7-12(8-11)16-4/h5-8,10H,9H2,1-4H3/t10-/m0/s1
• InChIKey: YHCVGGJYRMYIGG-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(dimethylamino)-1-(3-methoxyphenyl)-2-methylpropan-1-one
• IUPAC Traditional name: (2S)-3-(dimethylamino)-1-(3-methoxyphenyl)-2-methylpropan-1-one
• Synonyms: (S)-3-(Dimethylamino)-1-(3-methoxyphenyl)-2-methylpropan-1-one

Database IDs

• CAS Number: 850222-40-1
• PubChem SID: 180679434
• PubChem CID: 25146676

CALCULATED PROPERTIES

• Acid pKa: 16.078442
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.85689414
• LogD (pH = 7.4): 0.8884976
• Log P: 2.0447195
• Molar Refractivity: 65.6269 cm^3
• Polarizability: 25.475285 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%