3-[2-(butan-2-yl)phenoxy]pyrrolidine hydrochloride

• ChemBase ID: 47199
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: c1(c(C(CC)C)cccc1)OC1CCNC1.Cl
• Canonical SMILES: CCC(c1ccccc1OC1CNCC1)C.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-3-11(2)13-6-4-5-7-14(13)16-12-8-9-15-10-12;/h4-7,11-12,15H,3,8-10H2,1-2H3;1H
• InChIKey: QKLQULXTUXTYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(butan-2-yl)phenoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[2-(sec-butyl)phenoxy]pyrrolidine hydrochloride
• Synonyms: 3-[2-(sec-Butyl)phenoxy]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13561077
• PubChem SID: 162051962
• PubChem CID: 53409526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14170721
• LogD (pH = 7.4): 0.33875504
• Log P: 3.0889509
• Molar Refractivity: 66.604 cm^3
• Polarizability: 26.48251 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