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

• ChemBase ID: 46712
• Molecular Formular: C14H21ClN2O3
• Molecular Mass: 300.78114
• Monoisotopic Mass: 300.12407022
• SMILES: [N+](=O)(c1c(cc(cc1)OCCC1CNCCC1)C)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C14H20N2O3.ClH/c1-11-9-13(4-5-14(11)16(17)18)19-8-6-12-3-2-7-15-10-12;/h4-5,9,12,15H,2-3,6-8,10H2,1H3;1H
• InChIKey: MHNOAVNCZWDDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560599
• PubChem SID: 162051475
• PubChem CID: 56830426

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41641444
• LogD (pH = 7.4): -0.040364347
• Log P: 2.8179078
• Molar Refractivity: 74.4625 cm^3
• Polarizability: 28.321692 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