1-benzyl-4-(4-nitrophenyl)piperazine

• ChemBase ID: 66488
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(CCN(CC1)c1ccc(cc1)[N+](=O)[O-])Cc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H19N3O2/c21-20(22)17-8-6-16(7-9-17)19-12-10-18(11-13-19)14-15-4-2-1-3-5-15/h1-9H,10-14H2
• InChIKey: NKULTGZUGOISIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(4-nitrophenyl)piperazine
• IUPAC Traditional name: 1-benzyl-4-(4-nitrophenyl)piperazine
• Synonyms: 1-Benzyl-4-(4-nitrophenyl)piperazine

Database IDs

• CAS Number: 16155-08-1
• MDL Number: MFCD00215725
• PubChem SID: 162032226
• PubChem CID: 2747427

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2781965
• LogD (pH = 7.4): 3.017422
• Log P: 3.5928667
• Molar Refractivity: 87.4698 cm^3
• Polarizability: 32.918728 Å^3
• Polar Surface Area: 49.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%