Benzenamine, 4,4'-[1,4-phenylenebis(1-methylethylidene)]bis[2,6-dimethyl- (CHEM011443)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:38:50 UTC
Update Date2016-11-09 01:14:23 UTC
Accession NumberCHEM011443
Identification
Common NameBenzenamine, 4,4'-[1,4-phenylenebis(1-methylethylidene)]bis[2,6-dimethyl-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC28H36N2
Average Molecular Mass400.610 g/mol
Monoisotopic Mass400.288 g/mol
CAS Registry Number2716-12-3
IUPAC Name4-(2-{4-[2-(4-amino-3,5-dimethylphenyl)propan-2-yl]phenyl}propan-2-yl)-2,6-dimethylaniline
Traditional Name4-(2-{4-[2-(4-amino-3,5-dimethylphenyl)propan-2-yl]phenyl}propan-2-yl)-2,6-dimethylaniline
SMILESCC1=CC(=CC(C)=C1N)C(C)(C)C1=CC=C(C=C1)C(C)(C)C1=CC(C)=C(N)C(C)=C1
InChI IdentifierInChI=1S/C28H36N2/c1-17-13-23(14-18(2)25(17)29)27(5,6)21-9-11-22(12-10-21)28(7,8)24-15-19(3)26(30)20(4)16-24/h9-16H,29-30H2,1-8H3
InChI KeyBTHNNXVDXOFTBP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Phenylpropane
  • M-xylene
  • Xylene
  • Aniline or substituted anilines
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • 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
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 Solubility3.7e-06 g/LALOGPS
logP6.64ALOGPS
logP7.73ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)4.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity154.13 m³·mol⁻¹ChemAxon
Polarizability49.49 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-0004900000-f2913a35e7ea7dca3914Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-0236900000-172d82170b822f04b773Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-0339000000-00f3320bb6dd2a05fe21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-28193060f43c8831602fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-0bbb1a196bfc4dc259c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00e9-0964000000-6643299ad15cd99416c9Spectrum
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 ID75931
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available