5-nitro-2-(piperidin-1-yl)aniline

• ChemBase ID: 42929
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: [N+](=O)(c1cc(c(N2CCCCC2)cc1)N)[O-]
• Canonical SMILES: Nc1cc(ccc1N1CCCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H15N3O2/c12-10-8-9(14(15)16)4-5-11(10)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7,12H2
• InChIKey: DMIMWGHYIPFAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(piperidin-1-yl)aniline
• IUPAC Traditional name: 5-nitro-2-(piperidin-1-yl)aniline
• Synonyms: 5-Nitro-2-piperidinoaniline

Database IDs

• CAS Number: 5367-58-8
• MDL Number: MFCD00852821
• PubChem SID: 162047692
• PubChem CID: 2760238

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0425878
• LogD (pH = 7.4): 2.0427125
• Log P: 2.042714
• Molar Refractivity: 64.6537 cm^3
• Polarizability: 22.961447 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%