4-chloro-N-cyclopentylbenzylamine (CED0185161)

Record Information
Version1.0
Creation Date2016-06-03 12:15:22 UTC
Update Date2026-08-18 18:37:41 UTC
Accession NumberCHEM044447
Identification
Common Name4-chloro-N-cyclopentylbenzylamine
ClassSmall Molecule
Description
4-chloro-N-cyclopentylbenzylamine belongs to the phenylmethylamines, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C12H16ClN and an average molecular weight of 209.72 g/mol. The compound has been identified in or released from 20 recorded sources across various sectors. Within aquatic systems and sediments, it is found in freshwater, seawater, groundwater, and surface water. It is also present 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 recorded in wastewater, unspecified wastewater, industrial wastewater, mine wastewater, and wastewater treatment effluent. Other recorded sources include pesticides and irrigation water from agriculture and land management, as well as water heaters and water coolers from appliances, HVAC, and refrigerants. Additionally, it is found in bilge water and ballast water within the marine, shipping, and aquaculture sector, along with two other sectors. Recorded exposure routes for 4-chloro-N-cyclopentylbenzylamine include oral, inhalation, and touch.
Contaminant Type
  • PMT
  • Pesticide
Chemical Structure
SynonymsNot Available
Chemical FormulaC12H16ClN
Average Molecular Mass209.720 g/mol
Monoisotopic Mass209.097 g/mol
CAS Registry Number66063-15-8
IUPAC NameN-[(4-chlorophenyl)methyl]cyclopentanamine
Traditional NameN-[(4-chlorophenyl)methyl]cyclopentanamine
SMILESClC1=CC=C(CNC2CCCC2)C=C1
InChI IdentifierInChI=1S/C12H16ClN/c13-11-7-5-10(6-8-11)9-14-12-3-1-2-4-12/h5-8,12,14H,1-4,9H2
InChI KeyXIXHUNCZQIRQOG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylmethylamines
Alternative Parents
Substituents
  • Benzylamine
  • Phenylmethylamine
  • Aralkylamine
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Secondary amine
  • Secondary aliphatic amine
  • Organonitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organohalogen compound
  • Organochloride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.011 g/LALOGPS
logP3.54ALOGPS
logP3.49ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)9.61ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity60.52 m³·mol⁻¹ChemAxon
Polarizability23.91 ųChemAxon
Number of Rings2ChemAxon
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 Spectrumsplash10-03fr-1590000000-cd629e58d1c56770c9f9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1910000000-2c6670f0ed294e7773ceNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9800000000-47b9fe97eb3ff1c78e2cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0090000000-89f04d82b765315401ebNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0490000000-24c4096fb892a58aba43Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dl-3900000000-2dc86aac20c1aa175b11Not 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
244.0Log mg/kg[140:430]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
7PesticidesAgriculture & 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
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)41.0265
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)1294.94
Click to view 3D structureProtein skinhead-1P34707Caenorhabditis elegansPredicted (SEA)0.544945
Histamine H3 receptor structureClick to view 3D structureHistamine H3 receptorQ9Y5N1HumansPredicted (SEA)246.315
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)648.64
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)636.573
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)576.707
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)501.193
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)355.771
Histamine H4 receptor structureClick to view 3D structureHistamine H4 receptorQ9H3N8HumansPredicted (SEA)145.422
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)666.0
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)478.461
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)251.064
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)1624.48
Click to view 3D structureGlutamate (NMDA) receptor subunit zeta 1O19067Sus scrofaPredicted (SEA)17.9053
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)577.641
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)688.654
C-X-C chemokine receptor type 4 structureClick to view 3D structureC-X-C chemokine receptor type 4P61073HumansPredicted (SEA)23.2769
Click to view 3D structureSigma intracellular receptor 2Q5U3Y7Rattus norvegicusPredicted (SEA)315.289
Click to view 3D structureCholinesteraseP81908Equus caballusPredicted (SEA)422.799
Histone deacetylase 5 structureClick to view 3D structureHistone deacetylase 5Q9UQL6HumansPredicted (SEA)352.19
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)1208.92
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)478.383
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)752.335
Click to view 3D structureHistamine H3 receptorQ9JI35Cavia porcellusPredicted (SEA)113.66
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 ID834083
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References