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

• ChemBase ID: 47277
• Molecular Formular: C15H24ClNO
• Molecular Mass: 269.81016
• Monoisotopic Mass: 269.15464207
• SMILES: C(c1ccc(OC2CCNC2)cc1)(CC)(C)C.Cl
• Canonical SMILES: CCC(c1ccc(cc1)OC1CNCC1)(C)C.Cl
• InChI: InChI=1S/C15H23NO.ClH/c1-4-15(2,3)12-5-7-13(8-6-12)17-14-9-10-16-11-14;/h5-8,14,16H,4,9-11H2,1-3H3;1H
• InChIKey: HYYXJJRNAFFFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methylbutan-2-yl)phenoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[4-(2-methylbutan-2-yl)phenoxy]pyrrolidine hydrochloride
• Synonyms: 4-(tert-Pentyl)phenyl 3-pyrrolidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD13561151
• PubChem SID: 162052040
• PubChem CID: 56831134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15830164
• LogD (pH = 7.4): 0.6377976
• Log P: 3.388998
• Molar Refractivity: 71.0791 cm^3
• Polarizability: 28.326252 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