3-(4-iodophenoxymethyl)piperidine hydrochloride

• ChemBase ID: 47246
• Molecular Formular: C12H17ClINO
• Molecular Mass: 353.62695
• Monoisotopic Mass: 353.00433985
• SMILES: N1CC(COc2ccc(I)cc2)CCC1.Cl
• Canonical SMILES: Ic1ccc(cc1)OCC1CCCNC1.Cl
• InChI: InChI=1S/C12H16INO.ClH/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10;/h3-6,10,14H,1-2,7-9H2;1H
• InChIKey: WQDWEDVLUHDYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561120
• PubChem SID: 162052009
• PubChem CID: 53409441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33145252
• LogD (pH = 7.4): 0.3261347
• Log P: 2.8904347
• Molar Refractivity: 70.7593 cm^3
• Polarizability: 27.897638 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false