Metabolomics Structure Database

 
MW REGNO: 42747
Common Name:Mexiletine
Systematic Name:2-(2-aminopropoxy)-1,3-dimethylbenzene
RefMet Name:Mexiletine
Synonyms: [PubChem Synonyms]
Exact Mass:
179.1310 (neutral)    Calculate m/z:
Formula:C11H17NO
InChIKey:VLPIATFUUWWMKC-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Phenol ethers [C0002341]
ClassyFire subclass:Phenol ethers [C0002341]
ClassyFire direct parent:Aromatic homomonocyclic compounds
Massbank MS spectra:View MS spectra
SMILES:Cc1cccc(C)c1OCC(C)N
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:4178
CHEBI ID:6916
HMDB ID:HMDB0014523
KEGG ID:C07220
Chemspider ID:4034
EPA CompTox DB:DTXCID8028420
Plant Metabolite Hub(Pmhub):MS000005191

Calculated physicochemical properties (?):

Heavy Atoms: 13  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 3  
van der Waals Molecular volume: 187.47 Å3 molecule-1  
Toplogical Polar Sufrace Area: 35.25 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 1  
logP: 2.60  
Molar Refractivity: 56.06  
Fraction sp3 Carbons: 0.45  
sp3 Carbons: 5  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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