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

• ChemBase ID: 46965
• Molecular Formular: C13H19Cl2NO
• Molecular Mass: 276.20206
• Monoisotopic Mass: 275.08436959
• SMILES: c1(c(cc(cc1)C(C)C)Cl)OC1CCNC1.Cl
• Canonical SMILES: Clc1cc(ccc1OC1CNCC1)C(C)C.Cl
• InChI: InChI=1S/C13H18ClNO.ClH/c1-9(2)10-3-4-13(12(14)7-10)16-11-5-6-15-8-11;/h3-4,7,9,11,15H,5-6,8H2,1-2H3;1H
• InChIKey: JKNHIGZRNQDFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-chloro-4-(propan-2-yl)phenoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-chloro-4-isopropylphenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(2-Chloro-4-isopropylphenoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560852
• PubChem SID: 162051728
• PubChem CID: 56830811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.018906202
• LogD (pH = 7.4): 0.52709913
• Log P: 3.248427
• Molar Refractivity: 66.8078 cm^3
• Polarizability: 26.494616 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