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

• ChemBase ID: 49631
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: C(=O)(c1cc(c(cc1)NCCCOC)N)OCC
• Canonical SMILES: COCCCNc1ccc(cc1N)C(=O)OCC
• InChI: InChI=1S/C13H20N2O3/c1-3-18-13(16)10-5-6-12(11(14)9-10)15-7-4-8-17-2/h5-6,9,15H,3-4,7-8,14H2,1-2H3
• InChIKey: GMZZEDWJBPBODR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13344581
• PubChem SID: 162054394
• PubChem CID: 56828496

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9842012
• LogD (pH = 7.4): 0.990289
• Log P: 0.9903671
• Molar Refractivity: 73.635 cm^3
• Polarizability: 26.937752 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false