4-(4-methylpiperazin-1-yl)-3-nitroaniline

• ChemBase ID: 22176
• Molecular Formular: C11H16N4O2
• Molecular Mass: 236.27034
• Monoisotopic Mass: 236.12732577
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCN(CC1)C)N
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])N
• InChI: InChI=1S/C11H16N4O2/c1-13-4-6-14(7-5-13)10-3-2-9(12)8-11(10)15(16)17/h2-3,8H,4-7,12H2,1H3
• InChIKey: MRKLOFJXWXDNEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazin-1-yl)-3-nitroaniline
• IUPAC Traditional name: 4-(4-methylpiperazin-1-yl)-3-nitroaniline
• Synonyms: 3-Nitro-4-(4-methylpiperazin-1-yl)aniline

Database IDs

• MDL Number: MFCD09027737
• PubChem SID: 160985483
• PubChem CID: 26597370

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.81248635
• LogD (pH = 7.4): 0.7630675
• Log P: 1.0394675
• Molar Refractivity: 68.5618 cm^3
• Polarizability: 24.491953 Å^3
• Polar Surface Area: 78.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false