3-(4-iodophenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46621
• Molecular Formular: C11H15ClINO
• Molecular Mass: 339.60037
• Monoisotopic Mass: 338.98868979
• SMILES: N1CC(COc2ccc(I)cc2)CC1.Cl
• Canonical SMILES: Ic1ccc(cc1)OCC1CNCC1.Cl
• InChI: InChI=1S/C11H14INO.ClH/c12-10-1-3-11(4-2-10)14-8-9-5-6-13-7-9;/h1-4,9,13H,5-8H2;1H
• InChIKey: ZFOZKYYVXSYYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560509
• PubChem SID: 162051384
• PubChem CID: 53409443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7937071
• LogD (pH = 7.4): -0.63509715
• Log P: 2.445866
• Molar Refractivity: 66.1583 cm^3
• Polarizability: 26.078588 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