3-(4-nitrophenoxymethyl)piperidine hydrochloride

• ChemBase ID: 47298
• Molecular Formular: C12H17ClN2O3
• Molecular Mass: 272.72798
• Monoisotopic Mass: 272.09277009
• SMILES: [N+](=O)(c1ccc(OCC2CNCCC2)cc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OCC1CCCNC1.Cl
• InChI: InChI=1S/C12H16N2O3.ClH/c15-14(16)11-3-5-12(6-4-11)17-9-10-2-1-7-13-8-10;/h3-6,10,13H,1-2,7-9H2;1H
• InChIKey: DJLWJXSVSOFIIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(4-nitrophenoxymethyl)piperidine hydrochloride
• Synonyms: 3-[(4-Nitrophenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561169
• PubChem SID: 162052061
• PubChem CID: 53409454

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3204128
• LogD (pH = 7.4): -0.6628256
• Log P: 1.9014744
• Molar Refractivity: 64.7215 cm^3
• Polarizability: 24.721388 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false