3-(2-methoxy-5-nitrophenoxymethyl)piperidine

• ChemBase ID: 20726
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: [N+](=O)(c1cc(OCC2CNCCC2)c(cc1)OC)[O-]
• Canonical SMILES: COc1ccc(cc1OCC1CCCNC1)[N+](=O)[O-]
• InChI: InChI=1S/C13H18N2O4/c1-18-12-5-4-11(15(16)17)7-13(12)19-9-10-3-2-6-14-8-10/h4-5,7,10,14H,2-3,6,8-9H2,1H3
• InChIKey: LMXCRCVBCOTBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-5-nitrophenoxymethyl)piperidine
• IUPAC Traditional name: 3-(2-methoxy-5-nitrophenoxymethyl)piperidine
• Synonyms: 2-Methoxy-5-nitrophenyl 3-piperidinylmethyl ether

Database IDs

• MDL Number: MFCD08688065
• PubChem SID: 160984033
• PubChem CID: 45075348

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4780841
• LogD (pH = 7.4): -0.8204963
• Log P: 1.7438031
• Molar Refractivity: 71.1847 cm^3
• Polarizability: 27.262346 Å^3
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false