3-(4-phenoxyphenoxy)pyrrolidine hydrochloride

• ChemBase ID: 21071
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: N1CCC(Oc2ccc(Oc3ccccc3)cc2)C1.Cl
• Canonical SMILES: C1NCC(C1)Oc1ccc(cc1)Oc1ccccc1.Cl
• InChI: InChI=1S/C16H17NO2.ClH/c1-2-4-13(5-3-1)18-14-6-8-15(9-7-14)19-16-10-11-17-12-16;/h1-9,16-17H,10-12H2;1H
• InChIKey: DZKGJJYPXXSRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenoxyphenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(4-phenoxyphenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(4-Phenoxyphenoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD09997071
• PubChem SID: 160984378
• PubChem CID: 46735725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33104622
• LogD (pH = 7.4): 0.14819449
• Log P: 2.89966
• Molar Refractivity: 74.053 cm^3
• Polarizability: 29.5099 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false