3-[2-(4-nitrophenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46708
• Molecular Formular: C13H19ClN2O3
• Molecular Mass: 286.75456
• Monoisotopic Mass: 286.10842016
• SMILES: [N+](=O)(c1ccc(cc1)OCCC1CNCCC1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C13H18N2O3.ClH/c16-15(17)12-3-5-13(6-4-12)18-9-7-11-2-1-8-14-10-11;/h3-6,11,14H,1-2,7-10H2;1H
• InChIKey: INPFJCKRADDGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-nitrophenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(4-nitrophenoxy)ethyl]piperidine hydrochloride
• Synonyms: 3-[2-(4-Nitrophenoxy)ethyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560595
• PubChem SID: 162051471
• PubChem CID: 56830419

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.9298358
• LogD (pH = 7.4): -0.55378574
• Log P: 2.3044863
• Molar Refractivity: 69.4213 cm^3
• Polarizability: 26.557837 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false