3-(2-phenoxyethyl)pyrrolidine

• ChemBase ID: 50162
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1CC(CCOc2ccccc2)CC1
• Canonical SMILES: C1NCC(C1)CCOc1ccccc1
• InChI: InChI=1S/C12H17NO/c1-2-4-12(5-3-1)14-9-7-11-6-8-13-10-11/h1-5,11,13H,6-10H2
• InChIKey: OAFWNGXFWQBXQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenoxyethyl)pyrrolidine
• IUPAC Traditional name: 3-(2-phenoxyethyl)pyrrolidine
• Synonyms: 3-(2-Phenoxyethyl)pyrrolidine

Database IDs

• MDL Number: MFCD13562881
• PubChem SID: 162054925
• PubChem CID: 53409246

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3211927
• LogD (pH = 7.4): -1.2561759
• Log P: 1.9199334
• Molar Refractivity: 57.4956 cm^3
• Polarizability: 22.871319 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false