3-(4-propoxyphenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46637
• Molecular Formular: C14H22ClNO2
• Molecular Mass: 271.78298
• Monoisotopic Mass: 271.13390663
• SMILES: N1CC(COc2ccc(cc2)OCCC)CC1.Cl
• Canonical SMILES: CCCOc1ccc(cc1)OCC1CNCC1.Cl
• InChI: InChI=1S/C14H21NO2.ClH/c1-2-9-16-13-3-5-14(6-4-13)17-11-12-7-8-15-10-12;/h3-6,12,15H,2,7-11H2,1H3;1H
• InChIKey: VEKNRRHSMWFXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560525
• PubChem SID: 162051400
• PubChem CID: 56830327

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0009924
• LogD (pH = 7.4): -0.84238255
• Log P: 2.2385807
• Molar Refractivity: 68.5316 cm^3
• Polarizability: 27.213343 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false