3-[(4-iodophenyl)methoxy]piperidine hydrochloride

• ChemBase ID: 47351
• Molecular Formular: C12H17ClINO
• Molecular Mass: 353.62695
• Monoisotopic Mass: 353.00433985
• SMILES: N1CC(OCc2ccc(I)cc2)CCC1.Cl
• Canonical SMILES: Ic1ccc(cc1)COC1CCCNC1.Cl
• InChI: InChI=1S/C12H16INO.ClH/c13-11-5-3-10(4-6-11)9-15-12-2-1-7-14-8-12;/h3-6,12,14H,1-2,7-9H2;1H
• InChIKey: TXWVYVXTLNUSGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-iodophenyl)methoxy]piperidine hydrochloride
• IUPAC Traditional name: 3-[(4-iodophenyl)methoxy]piperidine hydrochloride
• Synonyms: 3-[(4-Iodobenzyl)oxy]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561218
• PubChem SID: 162052114
• PubChem CID: 53409437

CALCULATED PROPERTIES

• Molar Refractivity: 70.9232 cm^3
• Polarizability: 27.907396 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3112374
• LogD (pH = 7.4): 0.6775554
• Log P: 2.8791282

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false