3-[(4-phenylphenyl)methoxy]pyrrolidine

• ChemBase ID: 21022
• Molecular Formular: C17H19NO
• Molecular Mass: 253.33886
• Monoisotopic Mass: 253.14666423
• SMILES: c1(c2ccccc2)ccc(COC2CCNC2)cc1
• Canonical SMILES: C1NCC(C1)OCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C17H19NO/c1-2-4-15(5-3-1)16-8-6-14(7-9-16)13-19-17-10-11-18-12-17/h1-9,17-18H,10-13H2
• InChIKey: JOXDMIXQSCAAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-phenylphenyl)methoxy]pyrrolidine
• IUPAC Traditional name: 3-[(4-phenylphenyl)methoxy]pyrrolidine
• Synonyms: 3-([1,1'-Biphenyl]-4-ylmethoxy)pyrrolidine

Database IDs

• MDL Number: MFCD08686923
• PubChem SID: 160984329
• PubChem CID: 45075469

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15411133
• LogD (pH = 7.4): 0.22722787
• Log P: 3.0800464
• Molar Refractivity: 78.0523 cm^3
• Polarizability: 32.09106 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