Cyclohexanamine, N,N'-methanetetraylbis- (CHEM012683)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:59:52 UTC
Update Date2016-11-09 01:14:37 UTC
Accession NumberCHEM012683
Identification
Common NameCyclohexanamine, N,N'-methanetetraylbis-
ClassSmall Molecule
DescriptionA carbodiimide compound having a cyclohexyl substituent on both nitrogen atoms.
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Bis(cyclohexyl)carbodiimideChEBI
CarbodicyclohexylimideChEBI
DCCChEBI
DCCDChEBI
DCCIChEBI
DicyclohexylcarbodiimideChEBI
N,N'-dicyclohexylcarbodiimideChEBI
N,N'-methanetetraylbiscyclohexaamineChEBI
Chemical FormulaC13H22N2
Average Molecular Mass206.327 g/mol
Monoisotopic Mass206.178 g/mol
CAS Registry Number538-75-0
IUPAC NameN,N'-dicyclohexylmethanediimine
Traditional NameN,N'-dicyclohexylmethanediimine
SMILESC1CCC(CC1)N=C=NC1CCCCC1
InChI IdentifierInChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2
InChI KeyQOSSAOTZNIDXMA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carbodiimides. These are organic compounds containing a functional group consisting of the formula RN=C=NR.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassCarbodiimides
Direct ParentCarbodiimides
Alternative Parents
Substituents
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carbodiimide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0098 g/LALOGPS
logP4.6ALOGPS
logP3.79ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area24.72 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.32 m³·mol⁻¹ChemAxon
Polarizability25.61 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01q9-9700000000-cdaf7e34b96874294738Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1090000000-832a3f000e5d54400736Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8980000000-1419fc8b8dd49386bd1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-9100000000-ebdd329a8004596a7e28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-4290000000-7e41929c73a437ba8c6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-9250000000-d57bcc319efc0b774549Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9100000000-b45c8327d8fa82e047c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0290000000-2a8e6c7b877cb404b17eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0560-9430000000-d043d583fb410c3e3834Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9100000000-364702927bb3057885efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0690000000-121c5df6a2f8f01b39bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-2970000000-8dd70d315299b1f6b667Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9000000000-0a8c9cd194e5f97ab720Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0251215
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkN,N'-Dicyclohexylcarbodiimide
Chemspider ID10408
ChEBI ID53090
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDECMDB20263
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11578236
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12176098
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=15355939
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=15656593
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=15656597
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=15722351
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=15852862
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=16285780
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=17107159
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=17196216
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=17202712
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=18189397
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=20688
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=23330741
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=23467002
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=23516095
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=9230479
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=9598300