3-[4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine

• ChemBase ID: 21078
• Molecular Formular: C19H23NO
• Molecular Mass: 281.39202
• Monoisotopic Mass: 281.17796436
• SMILES: C(c1ccc(OC2CCNC2)cc1)(c1ccccc1)(C)C
• Canonical SMILES: CC(c1ccccc1)(c1ccc(cc1)OC1CNCC1)C
• InChI: InChI=1S/C19H23NO/c1-19(2,15-6-4-3-5-7-15)16-8-10-17(11-9-16)21-18-12-13-20-14-18/h3-11,18,20H,12-14H2,1-2H3
• InChIKey: RYPLQWRKHHDZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine
• IUPAC Traditional name: 3-[4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine
• Synonyms: 4-(1-Methyl-1-phenylethyl)phenyl 3-pyrrolidinylether

Database IDs

• MDL Number: MFCD08688345
• PubChem SID: 160984385
• PubChem CID: 45075519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8476777
• LogD (pH = 7.4): 1.3307164
• Log P: 4.0782332
• Molar Refractivity: 97.0675 cm^3
• Polarizability: 34.265713 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