Nomifensine (CHEM016812)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:44:24 UTC
Update Date2016-11-09 01:15:28 UTC
Accession NumberCHEM016812
Identification
Common NameNomifensine
ClassSmall Molecule
DescriptionAn N-methylated tetrahydroisoquinoline carrying phenyl and amino substituents at positions C-4 and C-8, respectively.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+-)-NomifensinChEBI
(+-)-NomifensineChEBI
2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamineChEBI
8-Amino-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolineChEBI
D,L-NomifensineChEBI
NomifenisonChEBI
NomifensinChEBI
NomifensinaChEBI
NomifensinumChEBI
NomiphensineChEBI
R/S-nomifensineChEBI
Hoe 984MeSH
Hoe-984MeSH
LinamiphenMeSH
Maleate, nomifensineMeSH
MeritalMeSH
Nomifensine maleateMeSH
Nomifensine maleate (1:1)MeSH
Chemical FormulaC16H18N2
Average Molecular Mass238.328 g/mol
Monoisotopic Mass238.147 g/mol
CAS Registry Number24526-64-5
IUPAC Name2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine
Traditional Namenomifensine
SMILESCN1CC(C2=CC=CC=C2)C2=C(C1)C(N)=CC=C2
InChI IdentifierInChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
InChI KeyXXPANQJNYNUNES-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 4-phenyltetrahydroisoquinolines. 4-phenyltetrahydroisoquinolines are compounds containing a phenyl group attached to the C4-atom of a tetrahydroisoquinoline moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydroisoquinolines
Sub Class4-phenyltetrahydroisoquinolines
Direct Parent4-phenyltetrahydroisoquinolines
Alternative Parents
Substituents
  • 4-phenyltetrahydroisoquinoline
  • Aminoquinoline
  • Aralkylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.32 g/LALOGPS
logP2.94ALOGPS
logP2.62ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)8.88ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.26 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity77.18 m³·mol⁻¹ChemAxon
Polarizability27.56 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0072-0970000000-ad3c343f6ca7a3cb9820Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-00lm-2940000000-7452f23561e71b6e5f4aSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-000i-0290000000-aa9e7f721070bb0efac0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-000i-0090000000-9b5661cbfd28f31b72a9Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-00lm-2940000000-fd95609b0f83c449fc1eSpectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-015c-2900000000-1fc47bf732f7fe98aac4Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-015c-2900000000-3295b45d4791d9153cb4Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-00l6-3900000000-6d615d80f77aabb59983Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0190000000-745862c4f89a54e632ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0077-3980000000-9e714093a641e3d13424Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kc7-1910000000-b630745ed8db1f8a5799Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-e1d4264595b4b490c554Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0190000000-ec66f46afc099fca91fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00fu-6690000000-a62b409ce47dcc5fade0Spectrum
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 IDDB04821
HMDB IDHMDB0255702
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNomifensine
Chemspider ID4371
ChEBI ID116225
PubChem Compound ID4528
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=1502708
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24766210
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=7189402