N-(4-nitrophenyl)piperidin-4-amine

• ChemBase ID: 812020
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: C1(CCNCC1)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)NC1CCNCC1
• InChI: InChI=1S/C11H15N3O2/c15-14(16)11-3-1-9(2-4-11)13-10-5-7-12-8-6-10/h1-4,10,12-13H,5-8H2
• InChIKey: ZVUIRBSSLUXSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-nitrophenyl)piperidin-4-amine
• IUPAC Traditional name: N-(4-nitrophenyl)piperidin-4-amine
• Synonyms: 4-(4-NITROPHENYL)AMINO-PIPERIDINE

Database IDs

• CAS Number: 401565-90-0

CALCULATED PROPERTIES

• Acid pKa: 15.9735365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.187856
• LogD (pH = 7.4): -1.4657356
• Log P: 1.0297663
• Molar Refractivity: 62.7287 cm^3
• Polarizability: 23.337934 Å^3
• Polar Surface Area: 67.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%