3-(4-tert-butyl-2-methylphenoxy)pyrrolidine hydrochloride

• ChemBase ID: 46950
• Molecular Formular: C15H24ClNO
• Molecular Mass: 269.81016
• Monoisotopic Mass: 269.15464207
• SMILES: c1(cc(c(OC2CCNC2)cc1)C)C(C)(C)C.Cl
• Canonical SMILES: Cc1cc(ccc1OC1CNCC1)C(C)(C)C.Cl
• InChI: InChI=1S/C15H23NO.ClH/c1-11-9-12(15(2,3)4)5-6-14(11)17-13-7-8-16-10-13;/h5-6,9,13,16H,7-8,10H2,1-4H3;1H
• InChIKey: YEHAYTYZNQTDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butyl-2-methylphenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(4-tert-butyl-2-methylphenoxy)pyrrolidine hydrochloride
• Synonyms: 3-[4-(tert-Butyl)-2-methylphenoxy]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560837
• PubChem SID: 162051713
• PubChem CID: 56830785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22682457
• LogD (pH = 7.4): 0.6979017
• Log P: 3.4578507
• Molar Refractivity: 71.5193 cm^3
• Polarizability: 28.247488 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false