5-(4-benzylpiperazin-1-yl)-2-nitroaniline

• ChemBase ID: 41521
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1cccc(c1)CN1CCN(CC1)c1cc(c(cc1)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1N)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H20N4O2/c18-16-12-15(6-7-17(16)21(22)23)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,18H2
• InChIKey: SAXABBUALRQIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-benzylpiperazin-1-yl)-2-nitroaniline
• IUPAC Traditional name: 5-(4-benzylpiperazin-1-yl)-2-nitroaniline
• Synonyms: 5-(4-Benzylpiperazino)-2-nitroaniline

Database IDs

• CAS Number: 23470-43-1
• MDL Number: MFCD06200970
• PubChem SID: 162046284
• PubChem CID: 2763996

CALCULATED PROPERTIES

• Acid pKa: 15.820627
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0173116
• LogD (pH = 7.4): 2.7717721
• Log P: 3.4139407
• Molar Refractivity: 93.1744 cm^3
• Polarizability: 34.061733 Å^3
• Polar Surface Area: 78.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 °C; 160°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%