Ethanaminium, N,N,N-trimethyl-2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]-, methyl sulfate (1:1) (CHEM014437)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:29:52 UTC
Update Date2016-11-09 01:14:59 UTC
Accession NumberCHEM014437
Identification
Common NameEthanaminium, N,N,N-trimethyl-2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]-, methyl sulfate (1:1)
ClassSmall Molecule
DescriptionAn amphetamine methylated on nitrogen and with the phenyl ring methoxylated at C-2. A beta-adrenergic receptor agonist, it is used as a bronchodilator.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-MethoxymethamphetamineChEBI
MethoxiphenadrinChEBI
MethoxyphenaminChEBI
MethoxyphenaminumChEBI
MetoxifenaminaChEBI
OMMAChEBI
1-(O-Methoxyphenyl)-2-methylaminopropaneHMDB
2-Methoxy-N,alpha-dimethyl-benzeneethanamineHMDB
2-Methoxy-N,alpha-dimethylbenzeneethanamineHMDB
2-Methoxy-N,alpha-dimethylphenethylamineHMDB
2-Methoxy-N-methylamphetamineHMDB
alpha-(2-Methoxyphenyl)-beta-methylaminopropaneHMDB
beta-(O-Methoxyphenyl)isopropylmethylamineHMDB
Methamphetamine, 2-methoxyHMDB
MethoxyphenadrineHMDB
Methoxyphenamine hydrochlorideHMDB
O-Methoxy-N,alpha-dimethyl-phenethylamineHMDB
OrthoxineHMDB
OrtodrinexHMDB
OrtoxineHMDB
Methoxyphenamine, (S)-isomerHMDB
1-(2-Methoxyphenyl)-2-methylaminopropaneHMDB
Methoxyphenamine hydrochloride, (R)-isomerHMDB
Methoxyphenamine hydrochloride, (+-)-isomerHMDB
MimexinaHMDB
Chemical FormulaC11H17NO
Average Molecular Mass179.259 g/mol
Monoisotopic Mass179.131 g/mol
CAS Registry Number6891-44-7
IUPAC Name[1-(2-methoxyphenyl)propan-2-yl](methyl)amine
Traditional Namemethoxyphenamine
SMILESCNC(C)CC1=CC=CC=C1OC
InChI IdentifierInChI=1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3
InChI KeyOEHAYUOVELTAPG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • Phenylpropane
  • Anisole
  • Phenol ether
  • Phenoxy compound
  • Methoxybenzene
  • Aralkylamine
  • Alkyl aryl ether
  • Secondary amine
  • Ether
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • 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 Solubility0.78 g/LALOGPS
logP2.13ALOGPS
logP2.08ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)10.04ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area21.26 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.94 m³·mol⁻¹ChemAxon
Polarizability20.79 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-d79e651be7bca6f4ff90Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-cea6fc2a6ec4f62450e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-3900000000-f64e7b7dadb7eca752c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0avl-9500000000-99f9b3b85d6fcd1ee9a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-c973e322dec46e988c09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-20b78d19346244f16a32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-4900000000-3348760ffb67196c1f83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-043d9f55ea2b754eca8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05di-0900000000-6ab64eadf63ebf6a07f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-4edd4cad2aea79d6c6dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0900000000-1fc9e5cd7bbf2beb821aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-3900000000-44a3fe66572334749939Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9200000000-5e2ae7b1af060465a80aSpectrum
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 IDDB13624
HMDB IDHMDB0041930
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMethoxyphenamine
Chemspider ID3974
ChEBI ID134817
PubChem Compound ID4117
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=16797572
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18708694
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=7835228