Showing metabocard for 1-Benzyl-1,2,3,4-tetrahydroisoquinoline (BMDB0004087)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:07:51 UTC
Update Date2020-04-22 15:13:17 UTC
BMDB IDBMDB0004087
Secondary Accession Numbers
  • BMDB04087
Metabolite Identification
Common Name1-Benzyl-1,2,3,4-tetrahydroisoquinoline
Description1-Benzyl-1,2,3,4-tetrahydroisoquinoline, also known as (R,S)-tetrahydrobenzylisoquinoline or 1BNTIQ, belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review a significant number of articles have been published on 1-Benzyl-1,2,3,4-tetrahydroisoquinoline.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(R,S)-TetrahydrobenzylisoquinolineChEBI
1,2,3,4-Tetrahydro-1-(phenylmethyl)isoquinolineChEBI
1BnTIQChEBI
(RS)-1-Benzyl-1,2,3,4-tetrahydroisoquinolineKegg
1,2,3,4-tetrahydro-1-(Phenylmethyl)isoquinoline, (+-)-isomerMeSH, HMDB
1,2,3,4-tetrahydro-1-(Phenylmethyl)isoquinoline, (R)-isomerMeSH, HMDB
1,2,3,4-tetrahydro-1-(Phenylmethyl)isoquinoline, (S)-isomerMeSH, HMDB
1,2,3,4-tetrahydro-1-(Phenylmethyl)isoquinoline hydrochlorideMeSH, HMDB
S49 IsoquinolineMeSH, HMDB
1-Benzyl-1,2,3,4-tetrahydroisoquinolineMeSH
Chemical FormulaC16H17N
Average Molecular Weight223.3129
Monoisotopic Molecular Weight223.136099549
IUPAC Name1-benzyl-1,2,3,4-tetrahydroisoquinoline
Traditional Name1BnTIQ
CAS Registry Number19716-56-4
SMILES
C(C1NCCC2=CC=CC=C12)C1=CC=CC=C1
InChI Identifier
InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2
InChI KeyYRYCIFUZSUMAAY-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassBenzylisoquinolines
Direct ParentBenzylisoquinolines
Alternative Parents
Substituents
  • Benzylisoquinoline
  • Tetrahydroisoquinoline
  • Aralkylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.48ALOGPS
logP3.64ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity71.65 m³·mol⁻¹ChemAxon
Polarizability26.2 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-2900000000-69767d6f6a91a5c24bd1View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-75679a6f444b9bd42db4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05gl-3890000000-5df7dde54dbe0fe2b4faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9700000000-3f687e462c9cd0cc1ff2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-672b95459dab89c79e3cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-87a0dda1779b4676ba7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-1910000000-d2ecf13f470a7ba9cb0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-279452a29859034561faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-939f38e3140d9ca30df6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-005c-2900000000-ed789626d72de391b664View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-0e93eae718d771100a69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-2960000000-a0da7d0090f88d305999View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4m-4900000000-148ae7c1169e2d0c08f0View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004087
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023308
KNApSAcK IDNot Available
Chemspider ID88923
KEGG Compound IDC05201
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound98468
PDB IDNot Available
ChEBI ID16804
References
Synthesis ReferenceShinohara, Tatsumi; Takeda, Akira; Toda, Jun; Terasawa, Noriyo; Sano, Takehiro. A highly efficient synthesis of 1-methyl-, 1-benzyl-, and 1-phenyl-1,2,3,4-tetrahydroisoquinolines by a modified Pummerer reaction. Heterocycles (1997), 46 555-566.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available