Metabolite 4-Hydroxy-2,6-dimethylaniline

Name
4-Hydroxy-2,6-dimethylaniline
Description
Not Available
Structure
Synonyms
Not Available
UNII
1S8G005MHP
CAS number
Not Available
Weight
Average: 137.179
Monoisotopic: 137.084063979
Chemical Formula
C8H11NO
InChI Key
GCWYXRHXGLFVFE-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3
IUPAC Name
4-amino-3,5-dimethylphenol
SMILES
CC1=CC(O)=CC(C)=C1N
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000i-0900000000-97bc1ee3bebd1e44a09c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-3900000000-0be2d1f610381f788db3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-9f72bc52108cbf418b41
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-6900000000-48c9fd5a7db6f7108b07
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1900000000-ec72e2a1f7b6a2860b4a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kbf-9100000000-2a4f5f38949257e40a55
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9500000000-e13482428b6c893b68a7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-129.7145769
predicted
DarkChem Lite v0.1.0
[M-H]-129.9100769
predicted
DarkChem Lite v0.1.0
[M-H]-130.51152
predicted
DeepCCS 1.0 (2019)
[M+H]+130.6376769
predicted
DarkChem Lite v0.1.0
[M+H]+130.9471769
predicted
DarkChem Lite v0.1.0
[M+H]+133.1555
predicted
DeepCCS 1.0 (2019)
[M+Na]+129.9774769
predicted
DarkChem Lite v0.1.0
[M+Na]+142.11977
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060681
KEGG Compound
C16570
ChemSpider
69010
ChEBI
55545
ZINC
ZINC000001670385
Predicted Properties
PropertyValueSource
Water Solubility11.5 mg/mLALOGPS
logP1.4ALOGPS
logP1.87Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)10.62Chemaxon
pKa (Strongest Basic)5.21Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area46.25 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity42.82 m3·mol-1Chemaxon
Polarizability15.29 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon