methyl 3-amino-4-(4-methylpiperazin-1-yl)benzoate

• ChemBase ID: 122740
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: N1(c2c(cc(C(=O)OC)cc2)N)CCN(CC1)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)N1CCN(CC1)C
• InChI: InChI=1S/C13H19N3O2/c1-15-5-7-16(8-6-15)12-4-3-10(9-11(12)14)13(17)18-2/h3-4,9H,5-8,14H2,1-2H3
• InChIKey: MFNRNAHENJXRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-(4-methylpiperazin-1-yl)benzoate
• IUPAC Traditional name: methyl 3-amino-4-(4-methylpiperazin-1-yl)benzoate
• Synonyms: methyl 3-amino-4-(4-methylpiperazin-1-yl)benzoate

Database IDs

• PubChem SID: 162217093
• PubChem CID: 6462226

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99131566
• LogD (pH = 7.4): 0.68583035
• Log P: 1.1029602
• Molar Refractivity: 73.2624 cm^3
• Polarizability: 27.034424 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true