3-Amino-4-methoxybenzanilide (CED0053335)

Record Information
Version1.0
Creation Date2016-05-19 03:06:38 UTC
Update Date2026-08-19 05:19:18 UTC
Accession NumberCHEM009525
Identification
Common Name3-Amino-4-methoxybenzanilide
ClassSmall Molecule
Description
3-Amino-4-methoxybenzanilide is an organic compound with the chemical formula C14H14N2O2 and an average molecular weight of 242.28 g/mol. 3-Amino-4-methoxybenzanilide belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. This compound has been identified in or released from 27 recorded sources. These include electrical and electronic equipment, specifically antennas, electrodes, line transmission systems, radio transmission systems, and television systems, among one other source. It is found in drinking water and water supply systems, including tap water, bottled water, desalinated water, and drinking water. It is also present in aquatic systems and sediments, such as seawater, freshwater, groundwater, and surface water. Additionally, the compound is detected in wastewater, sanitation, and biosolids, including unspecified wastewater, mine wastewater, wastewater treatment effluent, and industrial wastewater. Other recorded sources include water heaters and water coolers within the appliances, HVAC, and refrigerants sector, as well as bilge water and ballast water within the marine, shipping, and aquaculture sector, alongside four additional sectors. Recorded exposure routes for 3-Amino-4-methoxybenzanilide include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
Amanta-sulfate-azuHMDB
Amantadin stadaHMDB
AmantaHMDB
AmantadineHMDB
ViregytHMDB
Infecto-fluHMDB
Hydrochloride, amantadineHMDB
Infecto fluHMDB
PMS-AmantadineHMDB
CerebramedHMDB
AmantasulfateazuHMDB
AZU, amantadinHMDB
Amantadin-neuraxpharmHMDB
MantadixHMDB
Amantadin azuHMDB
Amantadin-ratiopharmHMDB
Amantadina juventusHMDB
Amantadin ratiopharmHMDB
Sulfate, amantadineHMDB
1 AminoadamantaneHMDB
1-AminoadamantaneHMDB
Amanta sulfate azuHMDB
Stada, amantadinHMDB
Gen amantadineHMDB
GenAmantadineHMDB
Llorente, amantadinaHMDB
SymadineHMDB
PMSAmantadineHMDB
Amantadine hydrochlorideHMDB
PMS AmantadineHMDB
Amanta-hci-azuHMDB
AdekinHMDB
AmixxHMDB
Gen-amantadineHMDB
AdamantylamineHMDB
AmantaHCIAZUHMDB
Amantadina llorenteHMDB
EndantadineHMDB
AL, amantadinHMDB
InfexHMDB
TregorHMDB
SymmetrelHMDB
Amantadin neuraxpharmHMDB
Amantadine sulfateHMDB
MidantanHMDB
Amanta hci azuHMDB
AmantadinneuraxpharmHMDB
AmanHMDB
WiregytHMDB
InfectoFluHMDB
Juventus, amantadinaHMDB
Amantadin alHMDB
AmantadinratiopharmHMDB
Chemical FormulaC14H14N2O2
Average Molecular Mass242.278 g/mol
Monoisotopic Mass242.106 g/mol
CAS Registry Number120-35-4
IUPAC Name3-amino-4-methoxy-N-phenylbenzene-1-carboximidic acid
Traditional Name3-amino-4-methoxy-N-phenylbenzenecarboximidic acid
SMILESCOC1=C(N)C=C(C=C1)C(O)=NC1=CC=CC=C1
InChI IdentifierInChI=1S/C14H14N2O2/c1-18-13-8-7-10(9-12(13)15)14(17)16-11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H,16,17)
InChI KeyLHMQDVIHBXWNII-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Aminobenzoic acid or derivatives
  • Benzamide
  • Aminophenyl ether
  • Benzoic acid or derivatives
  • Methoxyaniline
  • Anisole
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Aniline or substituted anilines
  • Methoxybenzene
  • Alkyl aryl ether
  • Carboxamide group
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Ether
  • Carboxylic acid derivative
  • Primary amine
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP2.25ALOGPS
logP2.81ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.56ChemAxon
pKa (Strongest Basic)3.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.84 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity73.51 m³·mol⁻¹ChemAxon
Polarizability26.24 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0fdp-5930000000-43ef40724f10fa14d938Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-1090000000-20db7b852a68746ea4c7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-4490000000-00c5dddf7675fcd8db4aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00r6-9300000000-7a25ac86f618b8f5471bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-7a3d6599fa386570ce63Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0490000000-da5a7bc83077ff4d3f4cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-7910000000-4ef2f06b531be909148aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-b95f1c2b8c6e4595777eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006x-0980000000-14486d9dee0b32bed37fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-6900000000-79613f6c264c5fbf43a7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-89e0cbe5eca3165b8904Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-1930000000-6abfd0f77831f2469b45Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-8920000000-ebd317e81b5efaa16382Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2437.0Log mg/kg[1400:4300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
506AntennasElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
632ApparelTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)161.693
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)237.129
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)265.622
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)119.654
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)313.032
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)173.682
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)92.5627
Click to view 3D structureHistone deacetylase 8A5H660Schistosoma mansoniPredicted (SEA)79.8733
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)235.182
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)1150.77
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)1649.31
Click to view 3D structureAryl hydrocarbon receptorP41738Rattus norvegicusPredicted (SEA)3.03612
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)563.239
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)1209.47
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)647.005
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)837.502
Transcription factor EB structureClick to view 3D structureTranscription factor EBP19484HumansPredicted (SEA)22.8877
Mitogen-activated protein kinase 8 structureClick to view 3D structureMitogen-activated protein kinase 8P45983HumansPredicted (SEA)1753.24
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)747.975
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)620.925
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)1193.27
Serine protease 1 structureClick to view 3D structureSerine protease 1P07477HumansPredicted (SEA)358.574
Cytochrome P450 1A1 structureClick to view 3D structureCytochrome P450 1A1P04798HumansPredicted (SEA)132.811
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)796.398
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)617.578
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0245807
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 ID8119
ChEBI IDNot Available
PubChem Compound ID8426
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.