3-(4-chloro-3,5-dimethylphenoxy)pyrrolidine

• ChemBase ID: 21070
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1(c(cc(cc1C)OC1CCNC1)C)Cl
• Canonical SMILES: Clc1c(C)cc(cc1C)OC1CNCC1
• InChI: InChI=1S/C12H16ClNO/c1-8-5-11(6-9(2)12(8)13)15-10-3-4-14-7-10/h5-6,10,14H,3-4,7H2,1-2H3
• InChIKey: QQYBCDKBKZQOGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3,5-dimethylphenoxy)pyrrolidine
• IUPAC Traditional name: 3-(4-chloro-3,5-dimethylphenoxy)pyrrolidine
• Synonyms: 3-(4-Chloro-3,5-dimethylphenoxy)pyrrolidine

Database IDs

• MDL Number: MFCD08687286
• PubChem SID: 160984377
• PubChem CID: 45075514

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20018435
• LogD (pH = 7.4): 0.28561932
• Log P: 3.0302606
• Molar Refractivity: 62.6994 cm^3
• Polarizability: 24.550953 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