N-methylpseudoephedrine (CHEM015912)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-20 14:52:41 UTC
Update Date2016-10-28 10:00:50 UTC
Accession NumberCHEM015912
Identification
Common NameN-methylpseudoephedrine
ClassSmall Molecule
Description
Contaminant Sources
  • DEA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N-Methylephedrine hydrochloride, (R-(r*,s*))-isomerMeSH
N-Methylephedrine, (S-(r*,r*))-isomerMeSH
N-Methylephedrine, (r*,s*)-(+-)-isomerMeSH
MethylephedrineMeSH
MethylpseudoephedrineMeSH
N-MethylephedrineMeSH
N-Methylephedrine hydrochloride, (r*,r*)-(+-)-isomerMeSH
N-Methylephedrine hydrochloride, (r*,s*)-isomerMeSH
N-Methylephedrine, (r*,r*)-isomerMeSH
N-Methylephedrine hydrochloride, (r*,s*)-(+-)-isomerMeSH
N-Methylephedrine, (r*,s*)-isomerMeSH
N-Methylephedrine hydrochloride, (S-(r*,r*))-isomerMeSH
N-Methylephedrine, (R-(r*,s*))-isomerMeSH
Chemical FormulaC11H17NO
Average Molecular Mass179.263 g/mol
Monoisotopic Mass179.131 g/mol
CAS Registry NumberNot Available
IUPAC Name(1S,2S)-2-(dimethylamino)-1-phenylpropan-1-ol
Traditional Name(1S,2S)-2-(dimethylamino)-1-phenylpropan-1-ol
SMILES[H][C@@](C)(N(C)C)[C@@]([H])(O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11+/m0/s1
InChI KeyFMCGSUUBYTWNDP-GXSJLCMTSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Aralkylamine
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Organic nitrogen compound
  • Aromatic alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility15.4 g/LALOGPS
logP1.73ALOGPS
logP1.7ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)13.88ChemAxon
pKa (Strongest Basic)8.86ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.98 m³·mol⁻¹ChemAxon
Polarizability20.57 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e9-0900000000-77859b4b0c299d88626dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03k9-5900000000-ef1781fa97df5b053c50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9300000000-03a27eaaa6ca2f481801Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-c9a0c04983502e5663c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-1900000000-9e2551cb84c3edba029cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9700000000-9aa536304c742ce4cc4eSpectrum
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 IDC00032017
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID81373
PubChem Compound ID7059596
Kegg Compound IDC17903
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available