3-[2-(3-methoxyphenoxy)ethyl]pyrrolidine hydrochloride

• ChemBase ID: 21171
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: C1C(CNC1)CCOc1cccc(c1)OC.Cl
• Canonical SMILES: COc1cccc(c1)OCCC1CNCC1.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-15-12-3-2-4-13(9-12)16-8-6-11-5-7-14-10-11;/h2-4,9,11,14H,5-8,10H2,1H3;1H
• InChIKey: ZRSCYCZEIOOJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-methoxyphenoxy)ethyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[2-(3-methoxyphenoxy)ethyl]pyrrolidine hydrochloride
• Synonyms: 3-[(3-Methoxyphenoxy)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560449
• PubChem SID: 160984478
• PubChem CID: 46735762

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4788641
• LogD (pH = 7.4): -1.4138471
• Log P: 1.7622622
• Molar Refractivity: 63.9588 cm^3
• Polarizability: 25.37065 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