ethyl 2-(4-chlorophenyl)-2-(ethylamino)acetate hydrochloride

• ChemBase ID: 252978
• Molecular Formular: C12H17Cl2NO2
• Molecular Mass: 278.17488
• Monoisotopic Mass: 277.06363415
• SMILES: C(=O)(C(c1ccc(cc1)Cl)NCC)OCC.Cl
• Canonical SMILES: CCNC(c1ccc(cc1)Cl)C(=O)OCC.Cl
• InChI: InChI=1S/C12H16ClNO2.ClH/c1-3-14-11(12(15)16-4-2)9-5-7-10(13)8-6-9;/h5-8,11,14H,3-4H2,1-2H3;1H
• InChIKey: WXERWVLAKAIKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-chlorophenyl)-2-(ethylamino)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-(4-chlorophenyl)-2-(ethylamino)acetate hydrochloride
• Synonyms: ethyl (4-chlorophenyl)(ethylamino)acetate hydrochloride

Database IDs

• MDL Number: MFCD08692035
• PubChem SID: 164308888
• PubChem CID: 16391435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1865509
• LogD (pH = 7.4): 2.6734674
• Log P: 2.6850889
• Molar Refractivity: 64.207 cm^3
• Polarizability: 25.530527 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.072

Product Information

• Purity: 95%
• Salt Data: HCl