Showing Compound Card for Dimethylpiperazine (CDB005665)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-04-27 16:43:27 UTC
Updated at2021-01-04 18:49:05 UTC
CannabisDB IDCDB005665
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDimethylpiperazine
Description1,2-Dimethylpiperazine also known as Dimethylpiperazine is a dimethylated derivative of piperazine. Piperazine is a six-membered ring containing two opposing nitrogen atoms. 1,2-Dimethylpiperazine belongs to the class of organic compounds known as N-methylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl group. 1,2-Dimethylpiperazine is also classified as an alkylpiperazine. 1,2-Dimethylpiperazine is one of several structural isomers of dimethylpiperazine (including 1,4-dimethylpiperazine, 2,5-dimethylpiperazine, 2,6-dimethylpiperazine) which is substituted by two methyl groups at different positions of the piperazine ring. Dimethylpiperazine is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI )
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC6H14N2
Average Molecular Weight114.19
Monoisotopic Molecular Weight114.1157
IUPAC Name1,2-dimethylpiperazine
Traditional Name1,2-dimethylpiperazine
CAS Registry Number25057-77-6
SMILES
CC1CNCCN1C
InChI Identifier
InChI=1S/C6H14N2/c1-6-5-7-3-4-8(6)2/h6-7H,3-5H2,1-2H3
InChI KeyARHYWWAJZDAYDJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-methylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentN-methylpiperazines
Alternative Parents
Substituents
  • N-methylpiperazine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.49ALOGPS
logP0.071ChemAxon
logS0.62ALOGPS
pKa (Strongest Basic)9.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area15.27 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.16 m³·mol⁻¹ChemAxon
Polarizability13.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDimethylpiperazine, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID171404
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound198037
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available