3-[4-(benzyloxy)phenoxy]pyrrolidine

• ChemBase ID: 21073
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: N1CCC(Oc2ccc(OCc3ccccc3)cc2)C1
• Canonical SMILES: C1NCC(C1)Oc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C17H19NO2/c1-2-4-14(5-3-1)13-19-15-6-8-16(9-7-15)20-17-10-11-18-12-17/h1-9,17-18H,10-13H2
• InChIKey: ZTKMKAZVKLSCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)phenoxy]pyrrolidine
• IUPAC Traditional name: 3-[4-(benzyloxy)phenoxy]pyrrolidine
• Synonyms: 3-[4-(Benzyloxy)phenoxy]pyrrolidine

Database IDs

• MDL Number: MFCD08686879
• PubChem SID: 160984380
• PubChem CID: 18357131

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26471502
• LogD (pH = 7.4): 0.2098606
• Log P: 2.9661748
• Molar Refractivity: 78.888 cm^3
• Polarizability: 31.292469 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