Cyclohexanamine, 4,4'-methylenebis[2-methyl- (CED0104939)

Record Information
Version1.0
Creation Date2016-05-19 04:28:01 UTC
Update Date2026-08-19 13:05:56 UTC
Accession NumberCHEM014326
Identification
Common NameCyclohexanamine, 4,4'-methylenebis[2-methyl-
ClassSmall Molecule
Description
Cyclohexanamine, 4,4'-methylenebis[2-methyl- is an organic nitrogen compound with the chemical formula C15H30N2 and an average molecular weight of 238.42 g/mol. Cyclohexanamine, 4,4'-methylenebis[2-methyl- belongs to the cyclohexylamines, a subclass of organonitrogen compounds within the organic compounds. This compound has been identified in or released from 24 recorded sources. Within drinking water and water supply, it is found in tap water, bottled water, desalinated water, and drinking water. In aquatic systems and sediments, it is present in freshwater, seawater, surface water, and groundwater. It is also found in wastewater, sanitation, and biosolids, specifically in wastewater, unspecified, industrial wastewater, mine wastewater, and wastewater treatment effluent. Additionally, the compound is associated with building and construction materials, such as roofs, floors, and waterproofing sprays, as well as appliances, HVAC, and refrigerants, including water heaters and water coolers. Marine, shipping, and aquaculture sources include bilge water and ballast water, alongside four other sectors. Recorded routes of exposure for this substance include touch, oral, and inhalation.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
Laromin CMeSH
Bis(4-amino-3-methylcyclohexyl)methaneMeSH
Chemical FormulaC15H30N2
Average Molecular Mass238.419 g/mol
Monoisotopic Mass238.241 g/mol
CAS Registry Number6864-37-5
IUPAC Name4-[(4-amino-3-methylcyclohexyl)methyl]-2-methylcyclohexan-1-amine
Traditional Name4-[(4-amino-3-methylcyclohexyl)methyl]-2-methylcyclohexan-1-amine
SMILESCC1CC(CC2CCC(N)C(C)C2)CCC1N
InChI IdentifierInChI=1S/C15H30N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h10-15H,3-9,16-17H2,1-2H3
InChI KeyIGSBHTZEJMPDSZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassCyclohexylamines
Direct ParentCyclohexylamines
Alternative Parents
Substituents
  • Cyclohexylamine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Amine
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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 Solubility0.01 g/LALOGPS
logP3.43ALOGPS
logP2.74ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)10.8ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity73.5 m³·mol⁻¹ChemAxon
Polarizability30.73 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0190000000-4709fb741f47869ab61aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-3980000000-7494c030a0ee8b0b745aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0159-9710000000-fea7e8337d72d238854cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090000000-3249143da799fd6e4c2eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090000000-bbedc6f5d5fbed48f236Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-022l-9560000000-d254258edfb6b07429f3Not 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
786.0Log mg/kg[440:1400]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
497FloorsBuilding & ConstructionNot Available
499RoofsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
552Processing MeatsFood, food processing & cookwareNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
635ButtonsTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, 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 structureSpermidine synthaseQ6QA75Sus scrofaPredicted (SEA)0.233548
Click to view 3D structureSpermidine synthaseQ4CXJ6Trypanosoma cruzi (strain CL Brener)Predicted (SEA)0.233548
Click to view 3D structureSpermidine synthaseQ9NFS5Plasmodium falciparumPredicted (SEA)0.233548
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)5450.3
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)5873.41
Casein kinase I isoform alpha structureClick to view 3D structureCasein kinase I isoform alphaP48729HumansPredicted (SEA)7386.57
Histamine H4 receptor structureClick to view 3D structureHistamine H4 receptorQ9H3N8HumansPredicted (SEA)6015.8
Cyclin-dependent kinase 9 structureClick to view 3D structureCyclin-dependent kinase 9P50750HumansPredicted (SEA)7285.36
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)7634.05
Lysine-specific histone demethylase 1A structureClick to view 3D structureLysine-specific histone demethylase 1AO60341HumansPredicted (SEA)5340.38
Histamine H2 receptor structureClick to view 3D structureHistamine H2 receptorP25021HumansPredicted (SEA)7249.79
Click to view 3D structureTyrosine-protein phosphatase non-receptor type 11P35235Mus musculusPredicted (SEA)475.737
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)7668.69
Nitric oxide synthase 3 structureClick to view 3D structureNitric oxide synthase 3P29474HumansPredicted (SEA)2463.46
Casein kinase I isoform delta structureClick to view 3D structureCasein kinase I isoform deltaP48730HumansPredicted (SEA)7500.23
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)7518.68
Click to view 3D structureO-acyltransferaseA0A8I3N393Canis lupus familiarisPredicted (SEA)766.737
Cyclin-dependent kinase 7 structureClick to view 3D structureCyclin-dependent kinase 7P50613HumansPredicted (SEA)7465.43
Click to view 3D structureNitric oxide synthase, inducibleP29477Mus musculusPredicted (SEA)3120.82
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)7620.04
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)7624.63
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7729.34
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)7598.24
Nitric oxide synthase, inducible structureClick to view 3D structureNitric oxide synthase, inducibleP35228HumansPredicted (SEA)3423.34
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)7670.64
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 ID91555
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References