1,3,5-Triazine-2,4,6-triamine, N,N',N''-tris[4-[(1,4-dimethylpentyl)amino]phenyl]- (CHEM009626)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:08:16 UTC
Update Date2016-11-09 01:14:02 UTC
Accession NumberCHEM009626
Identification
Common Name1,3,5-Triazine-2,4,6-triamine, N,N',N''-tris[4-[(1,4-dimethylpentyl)amino]phenyl]-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC42H63N9
Average Molecular Mass694.029 g/mol
Monoisotopic Mass693.521 g/mol
CAS Registry Number121246-28-4
IUPAC NameN2,N4,N6-tris({4-[(5-methylhexan-2-yl)amino]phenyl})-1,3,5-triazine-2,4,6-triamine
Traditional NameN2,N4,N6-tris({4-[(5-methylhexan-2-yl)amino]phenyl})-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)CCC(C)NC1=CC=C(NC2=NC(NC3=CC=C(NC(C)CCC(C)C)C=C3)=NC(NC3=CC=C(NC(C)CCC(C)C)C=C3)=N2)C=C1
InChI IdentifierInChI=1S/C42H63N9/c1-28(2)10-13-31(7)43-34-16-22-37(23-17-34)46-40-49-41(47-38-24-18-35(19-25-38)44-32(8)14-11-29(3)4)51-42(50-40)48-39-26-20-36(21-27-39)45-33(9)15-12-30(5)6/h16-33,43-45H,10-15H2,1-9H3,(H3,46,47,48,49,50,51)
InChI KeyBONQQGMOTXODRC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentPhenylalkylamines
Alternative Parents
Substituents
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Secondary aliphatic/aromatic amine
  • Aminotriazine
  • Amino-1,3,5-triazine
  • 1,3,5-triazine
  • Benzenoid
  • Triazine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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 Solubility0.003 g/LALOGPS
logP8.34ALOGPS
logP12.05ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)14.01ChemAxon
pKa (Strongest Basic)6.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area110.85 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity220.73 m³·mol⁻¹ChemAxon
Polarizability86.95 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000019000-9aeccb4c987a1a26b745Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052g-9200357000-4e3c26e5f7b4155d0494Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9202212000-4199d8cb3642dd7a7675Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0000019000-8e854ac6288ae4c77fc6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1160249000-41aac6ea7405ecb3239fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-3292214000-f52c405b48704e3f076fSpectrum
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 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 ID10985333
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available