3-[4-(2-phenylpropan-2-yl)phenoxymethyl]pyrrolidine hydrochloride

• ChemBase ID: 46653
• Molecular Formular: C20H26ClNO
• Molecular Mass: 331.87954
• Monoisotopic Mass: 331.17029214
• SMILES: C(c1ccc(OCC2CNCC2)cc1)(c1ccccc1)(C)C.Cl
• Canonical SMILES: CC(c1ccccc1)(c1ccc(cc1)OCC1CCNC1)C.Cl
• InChI: InChI=1S/C20H25NO.ClH/c1-20(2,17-6-4-3-5-7-17)18-8-10-19(11-9-18)22-15-16-12-13-21-14-16;/h3-11,16,21H,12-15H2,1-2H3;1H
• InChIKey: BLMHIVMWHWMQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-phenylpropan-2-yl)phenoxymethyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[4-(2-phenylpropan-2-yl)phenoxymethyl]pyrrolidine hydrochloride
• Synonyms: 3-{[4-(1-Methyl-1-phenylethyl)phenoxy]-methyl}pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560540
• PubChem SID: 162051416
• PubChem CID: 53409613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9562087
• LogD (pH = 7.4): 1.1148186
• Log P: 4.1957817
• Molar Refractivity: 102.0511 cm^3
• Polarizability: 36.112732 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false