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

• ChemBase ID: 46662
• Molecular Formular: C16H26ClNO
• Molecular Mass: 283.83674
• Monoisotopic Mass: 283.17029214
• SMILES: C(c1ccc(OCC2CNCC2)cc1)(CC)(C)C.Cl
• Canonical SMILES: CCC(c1ccc(cc1)OCC1CNCC1)(C)C.Cl
• InChI: InChI=1S/C16H25NO.ClH/c1-4-16(2,3)14-5-7-15(8-6-14)18-12-13-9-10-17-11-13;/h5-8,13,17H,4,9-12H2,1-3H3;1H
• InChIKey: DKYUYFOMIRHKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methylbutan-2-yl)phenoxymethyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[4-(2-methylbutan-2-yl)phenoxymethyl]pyrrolidine hydrochloride
• Synonyms: 3-{[4-(tert-Pentyl)phenoxy]methyl}pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560549
• PubChem SID: 162051425
• PubChem CID: 56830352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26697338
• LogD (pH = 7.4): 0.4255833
• Log P: 3.5065465
• Molar Refractivity: 76.0627 cm^3
• Polarizability: 30.172754 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