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

• ChemBase ID: 46703
• Molecular Formular: C13H19ClN2O3
• Molecular Mass: 286.75456
• Monoisotopic Mass: 286.10842016
• SMILES: [N+](=O)(c1cc(OCCC2CCNCC2)ccc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C13H18N2O3.ClH/c16-15(17)12-2-1-3-13(10-12)18-9-6-11-4-7-14-8-5-11;/h1-3,10-11,14H,4-9H2;1H
• InChIKey: FHVKXGPNIOPBRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560590
• PubChem SID: 162051466
• PubChem CID: 56830412

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0050532
• LogD (pH = 7.4): -0.54866314
• Log P: 2.2265327
• Molar Refractivity: 69.4983 cm^3
• Polarizability: 26.558556 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false