1-[(4-nitrophenyl)methyl]piperazine

• ChemBase ID: 88283
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: N1(Cc2ccc(cc2)[N+](=O)[O-])CCNCC1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C11H15N3O2/c15-14(16)11-3-1-10(2-4-11)9-13-7-5-12-6-8-13/h1-4,12H,5-9H2
• InChIKey: VDHHZWTYFFZYBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-nitrophenyl)methyl]piperazine
• IUPAC Traditional name: 4-nitrobenzylpiperazine
• Synonyms: 4-(Piperazin-1-ylmethyl)nitrobenzene; 1-(4-Nitrobenzyl)piperazine

Database IDs

• CAS Number: 58198-49-5
• MDL Number: MFCD02223757
• PubChem SID: 162075260
• PubChem CID: 93982

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8142126
• LogD (pH = 7.4): -0.49574652
• Log P: 1.3186984
• Molar Refractivity: 61.6766 cm^3
• Polarizability: 23.714294 Å^3
• Polar Surface Area: 58.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant