3-[4-(2-methoxyethyl)phenoxy]pyrrolidine

• ChemBase ID: 21103
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: N1CCC(Oc2ccc(cc2)CCOC)C1
• Canonical SMILES: COCCc1ccc(cc1)OC1CCNC1
• InChI: InChI=1S/C13H19NO2/c1-15-9-7-11-2-4-12(5-3-11)16-13-6-8-14-10-13/h2-5,13-14H,6-10H2,1H3
• InChIKey: DDWDKHMNQHMXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methoxyethyl)phenoxy]pyrrolidine
• IUPAC Traditional name: 3-[4-(2-methoxyethyl)phenoxy]pyrrolidine
• Synonyms: 4-(2-Methoxyethyl)phenyl 3-pyrrolidinyl ether

Database IDs

• MDL Number: MFCD08688046
• PubChem SID: 160984410
• PubChem CID: 45075539

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6668547
• LogD (pH = 7.4): -1.1865863
• Log P: 1.563811
• Molar Refractivity: 64.1343 cm^3
• Polarizability: 25.305992 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