Metabolite 2,6-Dimethylaniline (2,6-Xylidine)
- Name
- 2,6-Dimethylaniline (2,6-Xylidine)
- Description
- Not Available
- Structure
Structure for 2,6-Dimethylaniline (2,6-Xylidine)
- Synonyms
- Not Available
- UNII
- 4FT62OX08D
- CAS number
- Not Available
- Weight
- Average: 121.1796
Monoisotopic: 121.089149357 - Chemical Formula
- C8H11N
- InChI Key
- UFFBMTHBGFGIHF-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3
- IUPAC Name
- 2,6-dimethylaniline
- SMILES
- CC1=CC=CC(C)=C1N
- Reactions
- Lidocaine 2,6-Dimethylaniline (2,6-Xylidine)
- 2,6-Dimethylaniline (2,6-Xylidine) 2-Amino-3-methylbenzoate
- 2,6-Dimethylaniline (2,6-Xylidine) 4-Hydroxy-2,6-dimethylaniline
- 2,6-Dimethylaniline (2,6-Xylidine) 2-Amino-3-methylbenzoate
- 2,6-Dimethylaniline (2,6-Xylidine) 2-Amino-3-methylbenzoate
- 2,6-Dimethylaniline (2,6-Xylidine) 4-Hydroxy-2,6-dimethylaniline
- 2,6-Dimethylaniline (2,6-Xylidine) 4-Hydroxy-2,6-dimethylaniline
- Lidocaine monoethylglycinexylidide
- Lidocaine 2,6-Dimethylaniline (2,6-Xylidine)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 123.9420203 predictedDarkChem Lite v0.1.0 [M-H]- 123.9064203 predictedDarkChem Lite v0.1.0 [M-H]- 124.0364203 predictedDarkChem Lite v0.1.0 [M-H]- 123.8172203 predictedDarkChem Lite v0.1.0 [M-H]- 128.61821 predictedDeepCCS 1.0 (2019) [M+H]+ 124.6326203 predictedDarkChem Lite v0.1.0 [M+H]+ 124.5259203 predictedDarkChem Lite v0.1.0 [M+H]+ 124.8223203 predictedDarkChem Lite v0.1.0 [M+H]+ 124.7665203 predictedDarkChem Lite v0.1.0 [M+H]+ 131.12694 predictedDeepCCS 1.0 (2019) [M+Na]+ 124.0969203 predictedDarkChem Lite v0.1.0 [M+Na]+ 123.8533203 predictedDarkChem Lite v0.1.0 [M+Na]+ 123.8988203 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.94878 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060677
- KEGG Compound
- C11004
- ChemSpider
- 6630
- ChEBI
- 28738
- ChEMBL
- CHEMBL1340793
- ZINC
- ZINC000000900692
- Predicted Properties
Property Value Source Water Solubility 5.12 mg/mL ALOGPS logP 1.77 ALOGPS logP 2.17 Chemaxon logS -1.4 ALOGPS pKa (Strongest Basic) 4.31 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 40.84 m3·mol-1 Chemaxon Polarizability 14.32 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon