2-[(4-aminophenyl)(2-hydroxyethyl)amino]ethan-1-ol (CHEM042525)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 09:46:19 UTC
Update Date2016-11-09 01:22:41 UTC
Accession NumberCHEM042525
Identification
Common Name2-[(4-aminophenyl)(2-hydroxyethyl)amino]ethan-1-ol
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,2'-((4-Aminophenyl)imino)bis(ethanol)MeSH
N,N-Bis-(2-hydroxyethyl)-4-phenylenediamine dihydrochlorideMeSH
N,N-Bis(2-hydroxyethyl)-p-phenylenediamineMeSH
N,N-Bis-(2-hydroxyethyl)-4-phenylenediamine sulfateMeSH
BHEPDAMeSH
N,N-Bis(2-hydroxyethyl)-1,4-phenylenediamineMeSH
N,N-Bis-(2-hydroxyethyl)-4-phenylenediamineMeSH
N,N-Bis-(2-hydroxyethyl)-4-phenylenediamine sulfate (1:1)MeSH
N,N-Bis-(2-hydroxyethyl)-4-phenylenediamine sulfate (2:1)MeSH
N,N-Bis-(2-hydroxyethyl)-4-phenylenediamine monohydrochlorideMeSH
4-APEMeSH
Chemical FormulaC10H16N2O2
Average Molecular Mass196.250 g/mol
Monoisotopic Mass196.121 g/mol
CAS Registry Number7575-35-1
IUPAC Name2-[(4-aminophenyl)(2-hydroxyethyl)amino]ethan-1-ol
Traditional Name2-[(4-aminophenyl)(2-hydroxyethyl)amino]ethanol
SMILESNC1=CC=C(C=C1)N(CCO)CCO
InChI IdentifierInChI=1S/C10H16N2O2/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14/h1-4,13-14H,5-8,11H2
InChI KeyISCYHXYLVTWDJT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylarylamines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • 1,2-aminoalcohol
  • Alkanolamine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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 Solubility47.2 g/LALOGPS
logP0.16ALOGPS
logP-0.13ChemAxon
logS-0.62ALOGPS
pKa (Strongest Acidic)15.28ChemAxon
pKa (Strongest Basic)5.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.72 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.77 m³·mol⁻¹ChemAxon
Polarizability21.5 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0900000000-2c8b878df4a0bba98318Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-0900000000-72ff43426ba5e5fae706Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007a-2900000000-ccf54c6e989a91feb060Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-7723bd71dc8954706867Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0900000000-d74be17de2beba48bf73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-7900000000-ae53b89879fad6d3e60fSpectrum
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 ID82057
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available