ethyl 3-(dimethylamino)-2-(4-methoxyphenyl)propanoate

• ChemBase ID: 168662
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: c1cc(ccc1C(CN(C)C)C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)OC)CN(C)C
• InChI: InChI=1S/C14H21NO3/c1-5-18-14(16)13(10-15(2)3)11-6-8-12(17-4)9-7-11/h6-9,13H,5,10H2,1-4H3
• InChIKey: AYXZUXPFYCNRFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(dimethylamino)-2-(4-methoxyphenyl)propanoate
• IUPAC Traditional name: ethyl 3-(dimethylamino)-2-(4-methoxyphenyl)propanoate
• Synonyms: α-[(Dimethylamino)methyl]-4-methoxybenzeneacetic Acid Ethyl Ester; Ethyl α-(p-Methoxyphenyl)-β-(dimethylamino)propionate

Database IDs

• CAS Number: 323176-93-8
• PubChem SID: 162262794
• PubChem CID: 11345737

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.066255
• LogD (pH = 7.4): 0.6517285
• Log P: 1.9269865
• Molar Refractivity: 71.4225 cm^3
• Polarizability: 28.022644 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E925055

An impurity of Venlafaxine (impurity B).