4-(3-methyl-4-nitrophenoxy)piperidine

• ChemBase ID: 20991
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: [N+](=O)(c1c(cc(OC2CCNCC2)cc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C)OC1CCNCC1
• InChI: InChI=1S/C12H16N2O3/c1-9-8-11(2-3-12(9)14(15)16)17-10-4-6-13-7-5-10/h2-3,8,10,13H,4-7H2,1H3
• InChIKey: VVHPVUKDPMPWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-4-nitrophenoxy)piperidine
• IUPAC Traditional name: 4-(3-methyl-4-nitrophenoxy)piperidine
• Synonyms: 4-(3-Methyl-4-nitrophenoxy)piperidine

Database IDs

• MDL Number: MFCD08688299
• PubChem SID: 160984298
• PubChem CID: 23366929

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2946603
• LogD (pH = 7.4): -0.4503418
• Log P: 1.9127383
• Molar Refractivity: 65.0435 cm^3
• Polarizability: 24.648169 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false