ethyl 3-amino-4-[benzyl(ethyl)amino]benzoate

• ChemBase ID: 48261
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c1(N(Cc2ccccc2)CC)c(cc(C(=O)OCC)cc1)N
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)N(Cc1ccccc1)CC
• InChI: InChI=1S/C18H22N2O2/c1-3-20(13-14-8-6-5-7-9-14)17-11-10-15(12-16(17)19)18(21)22-4-2/h5-12H,3-4,13,19H2,1-2H3
• InChIKey: FKFQBMVVONMOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561784
• PubChem SID: 162053024
• PubChem CID: 56831784

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6932335
• LogD (pH = 7.4): 3.6939209
• Log P: 3.6939297
• Molar Refractivity: 91.3221 cm^3
• Polarizability: 33.989105 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false