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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-11-21 17:42:34 UTC
Update Date2022-03-07 03:18:14 UTC
HMDB IDHMDB0240241
Secondary Accession NumbersNone
Metabolite Identification
Common NameThenyldiamine
DescriptionThenyldiamine 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. In humans, thenyldiamine is involved in the metabolic disorder called thenyldiamine h1-antihistamine action pathway. Thenyldiamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Thenyldiamine.
Structure
Data?1563892735
Synonyms
ValueSource
DethylandiamineHMDB
TenfidilHMDB
ThefanilHMDB
ThenfadilHMDB
WIN 2848HMDB
ThenyldiamineHMDB
2-((2-Dimethylaminoethyl)-3-thenylamino)pyridineMeSH, HMDB
Chemical FormulaC14H19N3S
Average Molecular Weight261.39
Monoisotopic Molecular Weight261.129968798
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[(thiophen-3-yl)methyl]pyridin-2-amine
Traditional Namethenyldiamine
CAS Registry Number91-79-2
SMILES
CN(C)CCN(CC1=CSC=C1)C1=CC=CC=N1
InChI Identifier
InChI=1S/C14H19N3S/c1-16(2)8-9-17(11-13-6-10-18-12-13)14-5-3-4-7-15-14/h3-7,10,12H,8-9,11H2,1-2H3
InChI KeyRCGYDFVCAAKKNG-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 DescriptorsNot Available
Ontology
Process

Naturally occurring process:

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
PropertyValueSource
logP2.8ALOGPS
logP2.98ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area19.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity78.38 m³·mol⁻¹ChemAxon
Polarizability29.57 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M-H]-163.29131661259
AllCCS[M+H]+158.75431661259
DeepCCS[M+H]+151.61530932474
DeepCCS[M-H]-149.25730932474
DeepCCS[M-2H]-183.26730932474
DeepCCS[M+Na]+158.49830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ThenyldiamineCN(C)CCN(CC1=CSC=C1)C1=CC=CC=N12723.2Standard polar33892256
ThenyldiamineCN(C)CCN(CC1=CSC=C1)C1=CC=CC=N12040.5Standard non polar33892256
ThenyldiamineCN(C)CCN(CC1=CSC=C1)C1=CC=CC=N11939.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Thenyldiamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thenyldiamine 10V, Negative-QTOFsplash10-03di-0190000000-32bcfaf204b932d61f132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thenyldiamine 20V, Negative-QTOFsplash10-03dr-1690000000-847070ffce515e69e1e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thenyldiamine 40V, Negative-QTOFsplash10-0a4i-9600000000-f526013e47a86d23697d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thenyldiamine 10V, Negative-QTOFsplash10-03di-0190000000-d045849319f83236a0192021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thenyldiamine 20V, Negative-QTOFsplash10-000i-1910000000-b54075c3682cedbcce742021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thenyldiamine 40V, Negative-QTOFsplash10-0019-4900000000-d7edd5d8a584fb16afe42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thenyldiamine 10V, Positive-QTOFsplash10-03di-2090000000-7a0484fc12e8bfaae9f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thenyldiamine 20V, Positive-QTOFsplash10-00xr-8290000000-8bd669375a61ed4537352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thenyldiamine 40V, Positive-QTOFsplash10-0229-9800000000-1131cb1fceb5933f4e592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thenyldiamine 10V, Positive-QTOFsplash10-03di-0090000000-459dc8d4959d8ddcb7af2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thenyldiamine 20V, Positive-QTOFsplash10-03xs-4090000000-fc7cf20845cd84ac3b932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Thenyldiamine 40V, Positive-QTOFsplash10-0a4i-9200000000-24001f671e45d0b5f19b2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 ID6799
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThenyldiamine
METLIN IDNot Available
PubChem CompoundNot Available
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. Bharadwaj PR, Bates KA, Porter T, Teimouri E, Perry G, Steele JW, Gandy S, Groth D, Martins RN, Verdile G: Latrepirdine: molecular mechanisms underlying potential therapeutic roles in Alzheimer's and other neurodegenerative diseases. Transl Psychiatry. 2013 Dec 3;3:e332. doi: 10.1038/tp.2013.97. [PubMed:24301650 ]