2-{2-[(4-iodophenyl)methoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46785
• Molecular Formular: C14H21ClINO
• Molecular Mass: 381.68011
• Monoisotopic Mass: 381.03563998
• SMILES: N1C(CCOCc2ccc(I)cc2)CCCC1.Cl
• Canonical SMILES: Ic1ccc(cc1)COCCC1CCCCN1.Cl
• InChI: InChI=1S/C14H20INO.ClH/c15-13-6-4-12(5-7-13)11-17-10-8-14-3-1-2-9-16-14;/h4-7,14,16H,1-3,8-11H2;1H
• InChIKey: ASNROWVHVGJGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-iodophenyl)methoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 2-{2-[(4-iodophenyl)methoxy]ethyl}piperidine hydrochloride
• Synonyms: 2-{2-[(4-Iodobenzyl)oxy]ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560672
• PubChem SID: 162051548
• PubChem CID: 56830523

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15209179
• LogD (pH = 7.4): 0.6090415
• Log P: 3.3836565
• Molar Refractivity: 80.3896 cm^3
• Polarizability: 31.553432 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false