1,3-Propanediamine (CED0008953)

Record Information
Version1.0
Creation Date2016-05-19 03:02:03 UTC
Update Date2026-08-22 12:22:54 UTC
Accession NumberCHEM009287
Identification
Common Name1,3-Propanediamine
ClassSmall Molecule
Description
1,3-Propanediamine is an organic nitrogen compound with the chemical formula C3H10N2 and an average molecular weight of 74.12 g/mol. 1,3-Propanediamine belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. The compound is found in or released from 27 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, coils, communication cables or conductors, adjustable resistors, and conductors or conductive bodies characterised by the conductive materials, among 11 other sources. It is identified in household cleaning and consumer products, specifically in soap detergents, bleaching agents, tobacco smoke filters, and perfumes within detergents and soaps. Additional sources include household items such as coins and building and construction materials like ceilings. In the context of food, food processing and cookware, the compound is linked to the processing of meats, food preservation, and fermentation processes for beer, wine, or sparkling wine. It is also found in drinking water and water supply. The recorded exposure route for 1,3-propanediamine is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1,3-PropanediamineChEBI
1,3-PropylenediamineChEBI
Propane-1,3-diamineChEBI
tnChEBI
TrimethylenediamineKegg
1,3-DiaminepropaneMeSH
Trimethylenediamine dihydrochlorideMeSH
Trimethylenediamine hydrochlorideMeSH
1,3-diamino-N-PropaneHMDB
1,3-TrimethylenediamineHMDB
3-AminopropylamineHMDB
a,W-PropanediamineHMDB
1,3-DiaminopropaneChEBI
Chemical FormulaC3H10N2
Average Molecular Mass74.125 g/mol
Monoisotopic Mass74.084 g/mol
CAS Registry Number109-76-2
IUPAC Namepropane-1,3-diamine
Traditional Nameα,ω-propanediamine
SMILESNCCCN
InChI IdentifierInChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
InChI KeyXFNJVJPLKCPIBV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility437 g/LALOGPS
logP-1.4ALOGPS
logP-1.4ChemAxon
logS0.77ALOGPS
pKa (Strongest Basic)10.17ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.73 m³·mol⁻¹ChemAxon
Polarizability9.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-00dr-1900000000-5d8fbabd14e52e72c81eNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-1910000000-a06f00628b2c5d1b00d9Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-1900000000-380b075ca78246d55dc0Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-6910000000-aff47ff9c6e0a888ca86Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-2910000000-48a829abd35cdd63a4f8Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-053r-9000000000-0a9fffbfecda98d5cee8Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-053r-9000000000-95ecfa758d5699a04f9fNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-004i-9000000000-aeecaf348c083323da27Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00dr-1900000000-5d8fbabd14e52e72c81eNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-1910000000-a06f00628b2c5d1b00d9Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-1900000000-380b075ca78246d55dc0Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-6910000000-aff47ff9c6e0a888ca86Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-2910000000-48a829abd35cdd63a4f8Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00dr-2900000000-03807bd96e6c6edb1948Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00dr-2900000000-4d07c816c8f74c70156fNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-001i-9000000000-457e65b34947bb32a5b9Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-8df8541d3f928c3f42deNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-053u-9000000000-7bb459bade8978e3cba4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-f6bc23624268bb35a760Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-053r-9000000000-0a9fffbfecda98d5cee8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-053r-9000000000-8fdaa5d68825655f464cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-aeecaf348c083323da27Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-1d904fa654446f8e7cc9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-ea81063cc5dad3d70e4aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-ae248307978d5a58cad9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4l-9100000000-dad850c9eb355f048f2dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9100000000-85942617edb7fb706c9fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-1d904fa654446f8e7cc9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-ea81063cc5dad3d70e4aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-8b74b5893bc8add3c780Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4l-9100000000-dad850c9eb355f048f2dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9100000000-85942617edb7fb706c9fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-54d4bcbe3eed3fcead3dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-e7cb20ba88bfed049229Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-344d92dfdc36a3e3d05cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-6d7e4728b36ab058948fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-c42965672d007538efd1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-cfcd13b1e66982837b69Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-1045e8978edec291f808Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-359b8fe656c0f780311cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-9000000000-828d00784702e3b9ed72Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6u-9000000000-f15f05d0b854daa82e4eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-a218e83369069917d64fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-9000000000-828d00784702e3b9ed72Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6u-9000000000-f15f05d0b854daa82e4eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-a218e83369069917d64fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-ade35fabc5f3292f6937Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-9219bb3ff1da1a33cf92Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0596-9000000000-67ebedbf9c51f6304af6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-ade35fabc5f3292f6937Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-9219bb3ff1da1a33cf92Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0596-9000000000-67ebedbf9c51f6304af6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-91a052e80d85b1ff810dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-cc512a6b0629120b0278Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-35f91afd9005d4e1ad5cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-6bf3fa822e3731b288c1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-130f8f9626a6746e1655Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9000000000-5ef288bddcf53d76323bNot AvailableView Spectrum
MSMS Spectrumsplash10-0a59-9000000000-8fe9c1c9a2f7a72fd871Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
733.0Log mg/kg[410:1300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
495CeilingsBuilding & ConstructionNot Available
504Adjustable ResistorsElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
512ContactsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
535Superconducting Magnets And Superconducting CoilsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
540X Ray TubesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
571CoinsHousehold itemsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
597ChemosterilantsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
635ButtonsTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
648Nitro DyesTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSpermine synthaseQ3SZA5Bos taurusPredicted (SEA)0.0778492
Click to view 3D structureMitochondrial 2-oxodicarboxylate carrierQ8BZ09Mus musculusPredicted (SEA)0.0778492
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)27.87
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)0.389246
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)53.6381
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)27.0915
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)37.8347
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)33.8644
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)43.2842
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)160.058
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)61.7344
Click to view 3D structureDeoxyhypusine synthaseQ9GSW0Plasmodium falciparumPredicted (SEA)3.81461
Click to view 3D structurePutative agmatine deiminaseQ8DW17Streptococcus mutans serotype c (strain ATCC 700610 / UA159)Predicted (SEA)0.700643
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)1103.2
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)280.102
Click to view 3D structureOrnithine decarboxylaseP09057Rattus norvegicusPredicted (SEA)0.0778492
Click to view 3D structureIsopentenyl-diphosphate Delta-isomerase 1O35760Rattus norvegicusPredicted (SEA)1.40129
Click to view 3D structureFarnesyl pyrophosphate synthaseP05369Rattus norvegicusPredicted (SEA)1.40129
Click to view 3D structureDeoxyhypusine synthaseQ6AY53Rattus norvegicusPredicted (SEA)5.91654
Click to view 3D structureAcetylpolyamine amidohydrolaseQ48935Mycoplana ramosaPredicted (SEA)7.86277
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)1832.42
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)5306.51
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)2286.2
Click to view 3D structurePutative amino acid permease/transporterD5FGE8Trypanosoma cruziPredicted (SEA)71.232
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)6306.49
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0060172
FooDB IDFDB005274
Phenol Explorer IDNot Available
KNApSAcK IDC00007404
BiGG IDNot Available
BioCyc IDCPD-313
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1,3-Diaminopropane
Chemspider ID415
ChEBI ID15725
PubChem Compound ID428
Kegg Compound IDC00986
YMDB IDYMDB00042
ECMDB IDM2MDB004407
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1035932
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=10930630
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=1238529
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=17668437
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=4798530
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=6042782
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=739391
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=987217