Record Information
Version1.0
Creation date2010-04-08 22:12:44 UTC
Update date2019-11-26 03:13:58 UTC
Primary IDFDB016931
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namexi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole
Descriptionxi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom. xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole has been detected, but not quantified in, fishes. This could make XI-4,5-dihydro-2,4(5)-dimethyl-1H-imidazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility37 g/LALOGPS
logP0.94ALOGPS
logP-0.21ChemAxon
logS-0.42ALOGPS
pKa (Strongest Basic)10.63ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area24.39 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.77 m³·mol⁻¹ChemAxon
Polarizability11.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H10N2
IUPAC name2,5-dimethyl-4,5-dihydro-1H-imidazole
InChI IdentifierInChI=1S/C5H10N2/c1-4-3-6-5(2)7-4/h4H,3H2,1-2H3,(H,6,7)
InChI KeyDIHAURBCYGTGCV-UHFFFAOYSA-N
Isomeric SMILESCC1CN=C(C)N1
Average Molecular Weight98.1463
Monoisotopic Molecular Weight98.08439833
Classification
Description Belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidolactams
Sub ClassNot Available
Direct ParentImidolactams
Alternative Parents
Substituents
  • Imidolactam
  • 2-imidazoline
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Carboxylic acid amidine
  • Amidine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 61.19%; H 10.27%; N 28.54%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSxi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole, non-derivatized, GC-MS Spectrumsplash10-067m-9000000000-85f00966cfcc80571526Spectrum
GC-MSxi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole, non-derivatized, GC-MS Spectrumsplash10-067m-9000000000-85f00966cfcc80571526Spectrum
Predicted GC-MSxi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053v-9000000000-0ee9d6d8dd3a2e9e07b9Spectrum
Predicted GC-MSxi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-f971e0af93617bf15791Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-f7c5d3d3bf59491e269dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-accb553176d7dd75f1bdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-090e53f7c10d3159e7c0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-1269dfbab40b18f537a3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9000000000-4cd7acb4f50897bd1f8fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-9c9f42a8e118016276b1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9000000000-c8c8bb60ef0bad3aecfeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-64e148aaa11e6d5fd048Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-b6219e1400aaad316063Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-1e69e80aca22fa40143bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-fb4e72a5d7b0d46b4c26Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37787
CRC / DFC (Dictionary of Food Compounds) IDMQF20-M:KVF39-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference