Nisoxetine (CHEM018180)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:02:48 UTC
Update Date2016-11-09 01:15:45 UTC
Accession NumberCHEM018180
Identification
Common NameNisoxetine
ClassSmall Molecule
DescriptionA secondary amino compound that is N-methyl-3-phenylpropan-1-amine substituted at position 3 by a 2-methoxyphenoxy group.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3-(2-Methoxyphenoxy)-N-methyl-3-phenylpropylamineChEBI
3-(O-Methoxyphenoxy)-N-methyl-3-phenylpropylamineChEBI
DL-N-Methyl-3-(O-methoxyphenoxy)-N-methyl-3-phenylpropylamineChEBI
N-Methyl-gamma-(2-methylphenoxy)phenylpropanolamineChEBI
NisoxetinaChEBI
NisoxetinumChEBI
N-Methyl-g-(2-methylphenoxy)phenylpropanolamineGenerator
N-Methyl-γ-(2-methylphenoxy)phenylpropanolamineGenerator
Lilly 94939MeSH
Nisoxetine hydrochlorideMeSH
Nisoxetine hydrochloride, (+-)-isomerMeSH
Nisoxetine, (+-)-isomerMeSH
Chemical FormulaC17H21NO2
Average Molecular Mass271.360 g/mol
Monoisotopic Mass271.157 g/mol
CAS Registry Number53179-07-0
IUPAC Name[3-(2-methoxyphenoxy)-3-phenylpropyl](methyl)amine
Traditional Namenisoxetine
SMILESCNCCC(OC1=CC=CC=C1OC)C1=CC=CC=C1
InChI IdentifierInChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
InChI KeyITJNARMNRKSWTA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Aralkylamine
  • Monocyclic benzene moiety
  • Secondary aliphatic amine
  • Secondary amine
  • Ether
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • 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 Solubility0.012 g/LALOGPS
logP3.69ALOGPS
logP3.14ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)9.8ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area30.49 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity80.86 m³·mol⁻¹ChemAxon
Polarizability30.66 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-0006-9520000000-1c3f4b93eff90be27e9bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0090000000-01c2b91430d5e86c3d42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-5290000000-d5d8b4f1bfcdfd814c28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9500000000-c2292603cdccfdf9373cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-a63834eef5976d96f3f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3190000000-9494a26255b833e67a01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08i3-9500000000-336b250f6328742728d7Spectrum
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 IDDB09186
HMDB IDHMDB0255629
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNisoxetine
Chemspider ID4344
ChEBI ID73410
PubChem Compound ID4500
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=21933682
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22166377
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22781838
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22874414
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22889000
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23431425
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23597562