ethyl 2-(3,5-dichlorophenyl)-2-(ethylamino)acetate

• ChemBase ID: 242683
• Molecular Formular: C12H15Cl2NO2
• Molecular Mass: 276.159
• Monoisotopic Mass: 275.04798409
• SMILES: c1(C(C(=O)OCC)NCC)cc(cc(c1)Cl)Cl
• Canonical SMILES: CCNC(c1cc(Cl)cc(c1)Cl)C(=O)OCC
• InChI: InChI=1S/C12H15Cl2NO2/c1-3-15-11(12(16)17-4-2)8-5-9(13)7-10(14)6-8/h5-7,11,15H,3-4H2,1-2H3
• InChIKey: PCHGWXYAVYDYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,5-dichlorophenyl)-2-(ethylamino)acetate
• IUPAC Traditional name: ethyl 2-(3,5-dichlorophenyl)-2-(ethylamino)acetate
• Synonyms: ethyl 2-(3,5-dichlorophenyl)-2-(ethylamino)acetate

Database IDs

• MDL Number: MFCD12517952
• PubChem SID: 164298593
• PubChem CID: 54918206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.915701
• LogD (pH = 7.4): 3.28174
• Log P: 3.2891335
• Molar Refractivity: 69.0118 cm^3
• Polarizability: 27.437601 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.785

Product Information

• Purity: 95%