3-(2-chloro-4,6-dimethylphenoxy)pyrrolidine hydrochloride

• ChemBase ID: 46955
• Molecular Formular: C12H17Cl2NO
• Molecular Mass: 262.17548
• Monoisotopic Mass: 261.06871953
• SMILES: c1(c(cc(cc1C)C)Cl)OC1CCNC1.Cl
• Canonical SMILES: Cc1cc(C)c(c(c1)Cl)OC1CCNC1.Cl
• InChI: InChI=1S/C12H16ClNO.ClH/c1-8-5-9(2)12(11(13)6-8)15-10-3-4-14-7-10;/h5-6,10,14H,3-4,7H2,1-2H3;1H
• InChIKey: QGJNKRDDHYGIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4,6-dimethylphenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-chloro-4,6-dimethylphenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(2-Chloro-4,6-dimethylphenoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560842
• PubChem SID: 162051718
• PubChem CID: 56830791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1997009
• LogD (pH = 7.4): 0.2979649
• Log P: 3.0302606
• Molar Refractivity: 62.6994 cm^3
• Polarizability: 24.5786 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false