3-(2-phenoxyethoxy)pyrrolidine hydrochloride

• ChemBase ID: 47102
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: N1CCC(OCCOc2ccccc2)C1.Cl
• Canonical SMILES: C(OC1CNCC1)COc1ccccc1.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-2-4-11(5-3-1)14-8-9-15-12-6-7-13-10-12;/h1-5,12-13H,6-10H2;1H
• InChIKey: UGTSNPIHXJBNAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenoxyethoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-phenoxyethoxy)pyrrolidine hydrochloride
• Synonyms: 3-(2-Phenoxyethoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560985
• PubChem SID: 162051865
• PubChem CID: 53409244

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8817714
• LogD (pH = 7.4): -1.50079
• Log P: 1.3523974
• Molar Refractivity: 58.8557 cm^3
• Polarizability: 23.54393 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