ethyl 3-amino-4-(dimethylamino)benzoate

• ChemBase ID: 48234
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(c(ccc(C(=O)OCC)c1)N(C)C)N
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)N(C)C
• InChI: InChI=1S/C11H16N2O2/c1-4-15-11(14)8-5-6-10(13(2)3)9(12)7-8/h5-7H,4,12H2,1-3H3
• InChIKey: LDNOYGFOGCRYKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-(dimethylamino)benzoate
• IUPAC Traditional name: ethyl 3-amino-4-(dimethylamino)benzoate
• Synonyms: Ethyl 3-amino-4-(dimethylamino)benzoate

Database IDs

• MDL Number: MFCD11556389
• PubChem SID: 162052997
• PubChem CID: 30031862

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6115854
• LogD (pH = 7.4): 1.6126353
• Log P: 1.6126486
• Molar Refractivity: 61.9609 cm^3
• Polarizability: 22.552866 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false