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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:04:30 UTC
Update Date2021-09-26 23:15:25 UTC
HMDB IDHMDB0258472
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine
DescriptionN-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine, also known as 2-(2,6-diethylphenylamino)-2-imidazolidine or ST 91, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review very few articles have been published on N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2,6-diethylphenyl)-4,5-dihydro-1h-imidazol-2-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
2-(2,6-Diethylphenylamino)-2-imidazolidineHMDB
2-(2,6-Diethylphenylamino)-2-imidazolidine hydrochlorideHMDB
2-(2,6-Diethylphenylamino)-2-imidazolidine monohydrochlorideHMDB
2-(2,6-Diethylphenylamino)-2-imidazolidine nitrateHMDB
ST 91HMDB
ST-91MeSH
Chemical FormulaC13H19N3
Average Molecular Weight217.316
Monoisotopic Molecular Weight217.157897624
IUPAC NameN-(2,6-diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine
Traditional NameN-(2,6-diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine
CAS Registry NumberNot Available
SMILES
CCC1=CC=CC(CC)=C1NC1=NCCN1
InChI Identifier
InChI=1S/C13H19N3/c1-3-10-6-5-7-11(4-2)12(10)16-13-14-8-9-15-13/h5-7H,3-4,8-9H2,1-2H3,(H2,14,15,16)
InChI KeyIALHTUPVRAQZFI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • 2-imidazoline
  • Guanidine
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fr2-2930000000-9b5cdd951ffc60648b442021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(2,6-Diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID19638
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20864
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]