1-methyl-4-[(3-nitrophenyl)methyl]piperazine

• ChemBase ID: 92942
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: N1(CCN(CC1)C)Cc1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: CN1CCN(CC1)Cc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H17N3O2/c1-13-5-7-14(8-6-13)10-11-3-2-4-12(9-11)15(16)17/h2-4,9H,5-8,10H2,1H3
• InChIKey: QXWROCIDLCOGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(3-nitrophenyl)methyl]piperazine
• IUPAC Traditional name: 1-methyl-4-[(3-nitrophenyl)methyl]piperazine
• Synonyms: 1-Methyl-4-(3-nitrobenzyl)piperazine 97%

Database IDs

• CAS Number: 198281-54-8
• MDL Number: MFCD01466619
• PubChem SID: 162079640
• PubChem CID: 1377109

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.76010394
• LogD (pH = 7.4): 1.0035146
• Log P: 1.7017463
• Molar Refractivity: 67.9755 cm^3
• Polarizability: 25.55362 Å^3
• Polar Surface Area: 52.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-50.5°C