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

• ChemBase ID: 46762
• Molecular Formular: C15H24ClNO2
• Molecular Mass: 285.80956
• Monoisotopic Mass: 285.14955669
• SMILES: c1(c(OCC2CNCC2)ccc(c1)CCC)OC.Cl
• Canonical SMILES: CCCc1ccc(c(c1)OC)OCC1CNCC1.Cl
• InChI: InChI=1S/C15H23NO2.ClH/c1-3-4-12-5-6-14(15(9-12)17-2)18-11-13-7-8-16-10-13;/h5-6,9,13,16H,3-4,7-8,10-11H2,1-2H3;1H
• InChIKey: PTNCBMQDSAYDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-4-propylphenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-methoxy-4-propylphenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-[(2-Methoxy-4-propylphenoxy)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560649
• PubChem SID: 162051525
• PubChem CID: 56830494

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4777641
• LogD (pH = 7.4): -0.31915396
• Log P: 2.761809
• Molar Refractivity: 73.5022 cm^3
• Polarizability: 28.980328 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