3-(2-methoxy-4-propylphenoxy)pyrrolidine hydrochloride

• ChemBase ID: 47330
• Molecular Formular: C14H22ClNO2
• Molecular Mass: 271.78298
• Monoisotopic Mass: 271.13390663
• SMILES: c1(c(cc(cc1)CCC)OC)OC1CCNC1.Cl
• Canonical SMILES: CCCc1ccc(c(c1)OC)OC1CNCC1.Cl
• InChI: InChI=1S/C14H21NO2.ClH/c1-3-4-11-5-6-13(14(9-11)16-2)17-12-7-8-15-10-12;/h5-6,9,12,15H,3-4,7-8,10H2,1-2H3;1H
• InChIKey: BOJLJCRZXHRLMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-4-propylphenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-methoxy-4-propylphenoxy)pyrrolidine hydrochloride
• Synonyms: 2-Methoxy-4-propylphenyl 3-pyrrolidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD13561197
• PubChem SID: 162052093
• PubChem CID: 56831188

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5855
• LogD (pH = 7.4): -0.083001904
• Log P: 2.6442604
• Molar Refractivity: 68.5186 cm^3
• Polarizability: 27.136105 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false