2-methyl-5-(4-methylpiperazin-1-yl)-4-nitroaniline

• ChemBase ID: 311618
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: c1([N+](=O)[O-])c(cc(c(c1)C)N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(N)c(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C12H18N4O2/c1-9-7-12(16(17)18)11(8-10(9)13)15-5-3-14(2)4-6-15/h7-8H,3-6,13H2,1-2H3
• InChIKey: HIAMVFVLQSGMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(4-methylpiperazin-1-yl)-4-nitroaniline
• IUPAC Traditional name: 2-methyl-5-(4-methylpiperazin-1-yl)-4-nitroaniline
• Synonyms: 2-methyl-5-(4-methylpiperazin-1-yl)-4-nitroaniline

Database IDs

• CAS Number: 347355-95-7
• MDL Number: MFCD02625942

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25976917
• LogD (pH = 7.4): 1.2924638
• Log P: 1.5528889
• Molar Refractivity: 72.5988 cm^3
• Polarizability: 26.251972 Å^3
• Polar Surface Area: 75.64 Å^2