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

• ChemBase ID: 46234
• Molecular Formular: C16H25Cl2NO
• Molecular Mass: 318.2818
• Monoisotopic Mass: 317.13131979
• SMILES: c1(cc(c(OCC2CNCC2)cc1)Cl)C(CC)(C)C.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Cl)OCC1CNCC1)(C)C.Cl
• InChI: InChI=1S/C16H24ClNO.ClH/c1-4-16(2,3)13-5-6-15(14(17)9-13)19-11-12-7-8-18-10-12;/h5-6,9,12,18H,4,7-8,10-11H2,1-3H3;1H
• InChIKey: QZGALVRUHAPDIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560121
• PubChem SID: 162050997
• PubChem CID: 53409603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.87101805
• LogD (pH = 7.4): 1.029628
• Log P: 4.110591
• Molar Refractivity: 80.8675 cm^3
• Polarizability: 32.02175 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