Methapyrilene (CHEM004076)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:34:01 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004076
Identification
Common NameMethapyrilene
ClassSmall Molecule
DescriptionA member of the class of ethylenediamine derivatives that is ethylenediamine in which one of the nitrogens is substituted by two methyl groups, and the other nitrogen is substituted by a 2-pyridyl group and a (2-thienyl)methyl group.
Contaminant Sources
  • Clean Air Act Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-[[2-(Dimethylamino)ethyl]-2-thenylamino]pyridineChEBI
HistadylChEBI
LullaminChEBI
MethypyrileneChEBI
N,N-Dimethyl-n'-pyrid-2-yl-n'-2-thenylethylenediamineChEBI
N,N-Dimethyl-n'-pyridin-2-yl-n'-(2-thienylmethyl)ethane-1,2-diamineChEBI
N-(alpha-Pyridyl)-N-(alpha-thenyl)-n',n'-dimethylethylenediamineChEBI
ParadormaleneChEBI
PyrathynChEBI
PyrinistabChEBI
PyrinistolChEBI
Rest-ONChEBI
RestrylChEBI
SemikonChEBI
SleepwellChEBI
ThenyleneChEBI
ThenylpyramineChEBI
ThionylanChEBI
N-(a-Pyridyl)-N-(a-thenyl)-n',n'-dimethylethylenediamineGenerator
N-(Α-pyridyl)-N-(α-thenyl)-n',n'-dimethylethylenediamineGenerator
TenalinMeSH
N,N-Dimethyl-n'-2-pyridinyl-n'-(2-thienylmethyl)-1,2-ethanediamineMeSH
MethapyrileneMeSH
Chemical FormulaC14H19N3S
Average Molecular Mass261.390 g/mol
Monoisotopic Mass261.130 g/mol
CAS Registry Number91-80-5
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[(thiophen-2-yl)methyl]pyridin-2-amine
Traditional Namerest-on
SMILESCN(C)CCN(CC1=CC=CS1)C1=CC=CC=N1
InChI IdentifierInChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3
InChI KeyHNJJXZKZRAWDPF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylarylamines
Alternative Parents
Substituents
  • Dialkylarylamine
  • Aminopyridine
  • Imidolactam
  • Pyridine
  • Heteroaromatic compound
  • Thiophene
  • Tertiary aliphatic amine
  • Azacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP2.71ALOGPS
logP3.11ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area19.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity78.16 m³·mol⁻¹ChemAxon
Polarizability29.5 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4j-9110000000-4181872f47d3a02dd809Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2090000000-6a82f3fa59dfcb3d5cbbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-9580000000-66df093facc7da7ba9a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-7900000000-187b0a5cc21b2289ac2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1190000000-3839376e1dbdc67717b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dr-2790000000-8d6a8b1bba5b77d67199Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9300000000-8fb70107ed819654b063Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-459dc8d4959d8ddcb7afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xs-4090000000-00c2ba1773b22af75a4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0592-9400000000-3b73e8d3f5c2ab2ffa05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-76de687c6f5596a5f70cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bu9-5930000000-d00db17d32d33f7ae619Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-8900000000-32c1bdff1e8fd5d287f1Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMethapyrilene
Chemspider IDNot Available
ChEBI ID6820
PubChem Compound ID4098
Kegg Compound IDC11114
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11137066
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22015589
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24486436