2'-AMINOACETOPHENONE (CHEM004698)

Record Information
Version1.0
Creation Date2016-05-19 01:53:46 UTC
Update Date2026-08-25 05:44:42 UTC
Accession NumberCHEM004698
Identification
Common Name2'-AMINOACETOPHENONE
ClassSmall Molecule
Description
An aromatic ketone that is acetophenone in which one of the ortho hydrogens of the phenyl group has been replaced by an amino group.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Acetyl-2-aminobenzeneChEBI
2-AcetylanilineChEBI
2-AcetylphenylamineChEBI
2-AminoacetophenoneChEBI
5 KaalChEBI
O-AcetylanilineChEBI
O-AminoacetylbenzeneChEBI
O-Aminophenyl methyl ketoneChEBI
Ortho-aminoacetophenoneChEBI
1-(2-Aminophenyl)-ethanoneHMDB
1-(2-Aminophenyl)ethanone, 9ciHMDB
1-(Aminophenyl)-ethanoneHMDB
2'-AmonioacetophenoneHMDB
FEMA 3906HMDB
2-Aminoacetophenone hydrochlorideHMDB
O-AminoacetophenoneHMDB
2'-AminoacetophenoneChEBI
Chemical FormulaC8H9NO
Average Molecular Mass135.163 g/mol
Monoisotopic Mass135.068 g/mol
CAS Registry Number551-93-9
IUPAC Name1-(2-aminophenyl)ethan-1-one
Traditional NameO-aminoacetophenone
SMILESCC(=O)C1=CC=CC=C1N
InChI IdentifierInChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
InChI KeyGTDQGKWDWVUKTI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acetophenone
  • Benzoyl
  • Aryl alkyl ketone
  • Aniline or substituted anilines
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous amide
  • Amine
  • Primary amine
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • 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 Solubility2.7 g/LALOGPS
logP0.98ALOGPS
logP1.35ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)16.26ChemAxon
pKa (Strongest Basic)2.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.16 m³·mol⁻¹ChemAxon
Polarizability14.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0032630
FooDB IDFDB010574
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDVNJ
Wikipedia LinkNot Available
Chemspider ID13859235
ChEBI ID91110
PubChem Compound ID11086
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=110829
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11946045
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21054900
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=25043228
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25047450
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25488497
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=25614099
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=26777086
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=26804051
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=26935176
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=8920148
12. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.