Tricyclo[3.3.1.13,7]decan-1-amine, N,N-dimethyl- (CED0127085)

Record Information
Version1.0
Creation Date2016-05-19 03:49:17 UTC
Update Date2026-08-18 20:15:55 UTC
Accession NumberCHEM012069
Identification
Common NameTricyclo[3.3.1.13,7]decan-1-amine, N,N-dimethyl-
ClassSmall Molecule
Description
Tricyclo[3.3.1.13,7]decan-1-amine, N,N-dimethyl- belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This organic nitrogen compound has the chemical formula C12H21N and an average molecular weight of 179.31 g/mol. The compound is found in or released from 19 recorded sources. Within aquatic systems and sediments, it is present in seawater, freshwater, surface water, and groundwater. It is also detected in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. In the sector of wastewater, sanitation, and biosolids, it is found in unspecified wastewater, mine wastewater, industrial wastewater, and wastewater treatment effluent. Additionally, the compound is associated with marine, shipping, and aquaculture sources, specifically bilge water and ballast water. It is found in agriculture and land management via irrigation water, as well as in appliances, HVAC, and refrigerants, specifically water heaters and water coolers. Two other sectors also serve as recorded sources. Exposure to this compound can occur through oral, inhalation, and touch routes.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC12H21N
Average Molecular Mass179.307 g/mol
Monoisotopic Mass179.167 g/mol
CAS Registry Number3717-40-6
IUPAC NameN,N-dimethyladamantan-1-amine
Traditional NameN,N-dimethyladamantan-1-amine
SMILESCN(C)C12CC3CC(CC(C3)C1)C2
InChI IdentifierInChI=1S/C12H21N/c1-13(2)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3
InChI KeyNFBYCNFAXLUGBT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentTrialkylamines
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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 Solubility0.12 g/LALOGPS
logP3.39ALOGPS
logP2.28ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)10.62ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.6 m³·mol⁻¹ChemAxon
Polarizability21.85 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-247d63f59b89be7550adNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-b8292a5e00a59099be0aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-521ed250dde9406697adNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-b0ad5833182bc9fcb2a1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-e40d9dd2fb0f62d61377Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004r-2900000000-ef4fc37998fbb5063986Not 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
1049.0Log mg/kg[590:1900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
642FootwearTextiles, 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 structureEnvelope phospholipase OPG057P04021Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))Predicted (SEA)75.4359
Click to view 3D structureMatrix protein 2P06821Influenza A virusPredicted (SEA)0.233548
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)3097.08
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)1813.73
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)4279.06
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)3215.64
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)4030.41
Histone deacetylase 3 structureClick to view 3D structureHistone deacetylase 3O15379HumansPredicted (SEA)2777.58
Click to view 3D structureHemagglutininP03438Influenza A virus (strain A/X-31 H3N2)Predicted (SEA)7.94062
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)4139.24
Histone deacetylase 9 structureClick to view 3D structureHistone deacetylase 9Q9UKV0HumansPredicted (SEA)2074.68
Histone deacetylase 7 structureClick to view 3D structureHistone deacetylase 7Q8WUI4HumansPredicted (SEA)2312.74
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)2928.06
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)4351.69
Click to view 3D structureMatrix protein 2P0DOF8Influenza A virus (A/Udorn/307/1972(H3N2))Predicted (SEA)0.233548
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)4077.2
Bifunctional epoxide hydrolase 2 structureClick to view 3D structureBifunctional epoxide hydrolase 2P34913HumansPredicted (SEA)3176.4
11-beta-hydroxysteroid dehydrogenase 1 structureClick to view 3D structure11-beta-hydroxysteroid dehydrogenase 1P28845HumansPredicted (SEA)1191.33
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)4041.85
Click to view 3D structure11-beta-hydroxysteroid dehydrogenase 1P50172Mus musculusPredicted (SEA)735.987
Histone deacetylase 5 structureClick to view 3D structureHistone deacetylase 5Q9UQL6HumansPredicted (SEA)4767.25
Click to view 3D structureAdenosine receptor A1P47745Cavia porcellusPredicted (SEA)369.55
Click to view 3D structurePolyamine deacetylase HDAC10Q969S8HumansPredicted (SEA)4599.8
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)6878.29
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)6140.67
Concentrations
Not Available
External Links
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID19478
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References