1-methyl-4-(2-methyl-4-nitrophenyl)piperazine

• ChemBase ID: 292086
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: O=[N+](c1ccc(N2CCN(C)CC2)c(C)c1)[O-]
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C12H17N3O2/c1-10-9-11(15(16)17)3-4-12(10)14-7-5-13(2)6-8-14/h3-4,9H,5-8H2,1-2H3
• InChIKey: DUUNJNHSMBYVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(2-methyl-4-nitrophenyl)piperazine
• IUPAC Traditional name: 1-methyl-4-(2-methyl-4-nitrophenyl)piperazine
• Synonyms: 1-Methyl-4-(2-methyl-4-nitrophenyl)piperazine

Database IDs

• CAS Number: 681004-49-9
• MDL Number: MFCD11039654
• PubChem SID: 180677617
• PubChem CID: 18439748

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4044448
• LogD (pH = 7.4): 2.0358465
• Log P: 2.3818147
• Molar Refractivity: 67.8984 cm^3
• Polarizability: 25.099064 Å^3
• Polar Surface Area: 49.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%