ethyl 2-(ethylamino)benzoate

• ChemBase ID: 275738
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: c1(C(=O)OCC)c(NCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NCC
• InChI: InChI=1S/C11H15NO2/c1-3-12-10-8-6-5-7-9(10)11(13)14-4-2/h5-8,12H,3-4H2,1-2H3
• InChIKey: VKRBJLSSQUIOHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(ethylamino)benzoate
• IUPAC Traditional name: ethyl 2-(ethylamino)benzoate
• Synonyms: ethyl 2-(ethylamino)benzoate

Database IDs

• MDL Number: MFCD00129697
• PubChem SID: 164331648
• PubChem CID: 61980

CALCULATED PROPERTIES

• Acid pKa: 18.723085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8127968
• LogD (pH = 7.4): 2.8131127
• Log P: 2.8131168
• Molar Refractivity: 57.7743 cm^3
• Polarizability: 21.41053 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.719

Product Information

• Purity: 95%