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

• ChemBase ID: 47352
• Molecular Formular: C12H17ClINO
• Molecular Mass: 353.62695
• Monoisotopic Mass: 353.00433985
• SMILES: N1CCC(OCc2ccc(I)cc2)CC1.Cl
• Canonical SMILES: Ic1ccc(cc1)COC1CCNCC1.Cl
• InChI: InChI=1S/C12H16INO.ClH/c13-11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12;/h1-4,12,14H,5-9H2;1H
• InChIKey: LEJCCLJVMDYJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561219
• PubChem SID: 162052115
• PubChem CID: 53409954

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.79820865
• LogD (pH = 7.4): -0.1097856
• Log P: 2.4217253
• Molar Refractivity: 71.144 cm^3
• Polarizability: 27.907396 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