ethyl 3-amino-4-[ethyl(2-hydroxyethyl)amino]benzoate

• ChemBase ID: 48242
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: c1(c(ccc(C(=O)OCC)c1)N(CCO)CC)N
• Canonical SMILES: OCCN(c1ccc(cc1N)C(=O)OCC)CC
• InChI: InChI=1S/C13H20N2O3/c1-3-15(7-8-16)12-6-5-10(9-11(12)14)13(17)18-4-2/h5-6,9,16H,3-4,7-8,14H2,1-2H3
• InChIKey: BFZPNDQWYRQVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4-[ethyl(2-hydroxyethyl)amino]benzoate
• IUPAC Traditional name: ethyl 3-amino-4-[ethyl(2-hydroxyethyl)amino]benzoate
• Synonyms: Ethyl 3-amino-4-[ethyl(2-hydroxyethyl)amino]-benzoate

Database IDs

• MDL Number: MFCD13344943
• PubChem SID: 162053005
• PubChem CID: 56828500

CALCULATED PROPERTIES

• Acid pKa: 15.579177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2787834
• LogD (pH = 7.4): 1.2793474
• Log P: 1.2793546
• Molar Refractivity: 73.0018 cm^3
• Polarizability: 26.865698 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false