3-(4-chloro-3,5-dimethylphenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46617
• Molecular Formular: C13H19Cl2NO
• Molecular Mass: 276.20206
• Monoisotopic Mass: 275.08436959
• SMILES: c1(c(cc(cc1C)OCC1CNCC1)C)Cl.Cl
• Canonical SMILES: Clc1c(C)cc(cc1C)OCC1CNCC1.Cl
• InChI: InChI=1S/C13H18ClNO.ClH/c1-9-5-12(6-10(2)13(9)14)16-8-11-3-4-15-7-11;/h5-6,11,15H,3-4,7-8H2,1-2H3;1H
• InChIKey: XNSWCSKIJJESTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3,5-dimethylphenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(4-chloro-3,5-dimethylphenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-[(4-Chloro-3,5-dimethylphenoxy)methyl]-pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560505
• PubChem SID: 162051380
• PubChem CID: 53409430

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09176409
• LogD (pH = 7.4): 0.06684581
• Log P: 3.147809
• Molar Refractivity: 67.683 cm^3
• Polarizability: 26.392162 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