2-amino-N-(4-methylpiperazin-1-yl)benzamide

• ChemBase ID: 60736
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: C(=O)(c1c(N)cccc1)NN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)NC(=O)c1ccccc1N
• InChI: InChI=1S/C12H18N4O/c1-15-6-8-16(9-7-15)14-12(17)10-4-2-3-5-11(10)13/h2-5H,6-9,13H2,1H3,(H,14,17)
• InChIKey: ZEWDOZLTISLLBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-methylpiperazin-1-yl)benzamide
• IUPAC Traditional name: 2-amino-N-(4-methylpiperazin-1-yl)benzamide
• Synonyms: 2-Amino-N-(4-methylpiperazin-1-yl)benzamide

Database IDs

• MDL Number: MFCD03015448
• PubChem SID: 162026477
• PubChem CID: 4067474

CALCULATED PROPERTIES

• Acid pKa: 14.958906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4994524
• LogD (pH = 7.4): 0.078006186
• Log P: 0.3613742
• Molar Refractivity: 68.9803 cm^3
• Polarizability: 25.73189 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false