3-(2,4-dichloro-3,5-dimethylphenoxy)pyrrolidine

• ChemBase ID: 21104
• Molecular Formular: C12H15Cl2NO
• Molecular Mass: 260.1596
• Monoisotopic Mass: 259.05306947
• SMILES: c1(c(c(cc(c1Cl)C)OC1CCNC1)Cl)C
• Canonical SMILES: Cc1cc(OC2CCNC2)c(c(c1Cl)C)Cl
• InChI: InChI=1S/C12H15Cl2NO/c1-7-5-10(12(14)8(2)11(7)13)16-9-3-4-15-6-9/h5,9,15H,3-4,6H2,1-2H3
• InChIKey: JVLXGRRAAAWLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichloro-3,5-dimethylphenoxy)pyrrolidine
• IUPAC Traditional name: 3-(2,4-dichloro-3,5-dimethylphenoxy)pyrrolidine
• Synonyms: 3-(2,4-Dichloro-3,5-dimethylphenoxy)pyrrolidine

Database IDs

• MDL Number: MFCD08687529
• PubChem SID: 160984411
• PubChem CID: 45075540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4050968
• LogD (pH = 7.4): 0.92059076
• Log P: 3.6343052
• Molar Refractivity: 67.5042 cm^3
• Polarizability: 26.459137 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