ethyl 3-amino-4-(benzylamino)benzoate

• ChemBase ID: 49891
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: C(=O)(c1cc(c(NCc2ccccc2)cc1)N)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)N)NCc1ccccc1
• InChI: InChI=1S/C16H18N2O2/c1-2-20-16(19)13-8-9-15(14(17)10-13)18-11-12-6-4-3-5-7-12/h3-10,18H,2,11,17H2,1H3
• InChIKey: UZHGOOKAYVYECF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562752
• PubChem SID: 162054654
• PubChem CID: 56828473

CALCULATED PROPERTIES

• Acid pKa: 18.468796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7007465
• LogD (pH = 7.4): 2.701842
• Log P: 2.7018561
• Molar Refractivity: 82.3387 cm^3
• Polarizability: 30.302717 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false