3-{[(4-iodophenyl)methoxy]methyl}pyrrolidine hydrochloride

• ChemBase ID: 46786
• Molecular Formular: C12H17ClINO
• Molecular Mass: 353.62695
• Monoisotopic Mass: 353.00433985
• SMILES: N1CC(COCc2ccc(I)cc2)CC1.Cl
• Canonical SMILES: Ic1ccc(cc1)COCC1CNCC1.Cl
• InChI: InChI=1S/C12H16INO.ClH/c13-12-3-1-10(2-4-12)8-15-9-11-5-6-14-7-11;/h1-4,11,14H,5-9H2;1H
• InChIKey: VIHXAEYKQVVDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-iodophenyl)methoxy]methyl}pyrrolidine hydrochloride
• IUPAC Traditional name: 3-{[(4-iodophenyl)methoxy]methyl}pyrrolidine hydrochloride
• Synonyms: 4-Iodobenzyl 3-pyrrolidinylmethyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560673
• PubChem SID: 162051549
• PubChem CID: 56830525

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.76116383
• LogD (pH = 7.4): -0.65455186
• Log P: 2.479314
• Molar Refractivity: 71.2622 cm^3
• Polarizability: 27.907398 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false