ethyl 2-[(4-methylphenyl)amino]acetate

• ChemBase ID: 35520
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(CNc1ccc(cc1)C)OCC
• Canonical SMILES: CCOC(=O)CNc1ccc(cc1)C
• InChI: InChI=1S/C11H15NO2/c1-3-14-11(13)8-12-10-6-4-9(2)5-7-10/h4-7,12H,3,8H2,1-2H3
• InChIKey: RFCHXXFHULMCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-methylphenyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(4-methylphenyl)amino]acetate
• Synonyms: Ethyl [(4-methylphenyl)amino]acetate

Database IDs

• MDL Number: MFCD11154309
• PubChem SID: 160998827
• PubChem CID: 13263396

CALCULATED PROPERTIES

• Acid pKa: 17.032745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9397409
• LogD (pH = 7.4): 1.9401257
• Log P: 1.9401307
• Molar Refractivity: 56.8953 cm^3
• Polarizability: 21.361076 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false