1-benzyl-4-[(4-nitrophenyl)methyl]piperazine

• ChemBase ID: 66479
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H21N3O2/c22-21(23)18-8-6-17(7-9-18)15-20-12-10-19(11-13-20)14-16-4-2-1-3-5-16/h1-9H,10-15H2
• InChIKey: JSPBNJMOQJJJJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[(4-nitrophenyl)methyl]piperazine
• IUPAC Traditional name: 1-benzyl-4-[(4-nitrophenyl)methyl]piperazine
• Synonyms: 1-Benzyl-4-(4-nitrobenzyl)piperazine

Database IDs

• CAS Number: 148120-37-0
• MDL Number: MFCD00810765
• PubChem SID: 162032217
• PubChem CID: 763935

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8811698
• LogD (pH = 7.4): 2.6524677
• Log P: 3.4262195
• Molar Refractivity: 91.5839 cm^3
• Polarizability: 35.148987 Å^3
• Polar Surface Area: 49.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%