Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2018-06-07 00:54:09 UTC
Update Date2022-03-07 03:18:15 UTC
HMDB IDHMDB0240275
Secondary Accession NumbersNone
Metabolite Identification
Common NameTerodiline
DescriptionTerodiline belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Terodiline is considered to be a practically insoluble (in water) and relatively neutral molecule.
Structure
Data?1563892741
Synonyms
ValueSource
N-Tert-butyl-1-methyl-3,3-diphenylpropylamineHMDB
N-Tert-butyl-3,3-diphenyl-1-methylpropylamineHMDB
Terodiline hydrochlorideHMDB
Chemical FormulaC20H27N
Average Molecular Weight281.443
Monoisotopic Molecular Weight281.214349873
IUPAC Nametert-butyl(4,4-diphenylbutan-2-yl)amine
Traditional Nameterodiline
CAS Registry NumberNot Available
SMILES
[H]N(C(C)CC(C1=CC=CC=C1)C1=CC=CC=C1)C(C)(C)C
InChI Identifier
InChI=1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3
InChI KeyUISARWKNNNHPGI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Aralkylamine
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.43ALOGPS
logP5.16ChemAxon
logS-6ALOGPS
pKa (Strongest Basic)10.62ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity91.53 m³·mol⁻¹ChemAxon
Polarizability34.17 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M-H]-178.70831661259
AllCCS[M+H]+169.39831661259
DeepCCS[M+H]+174.40230932474
DeepCCS[M-H]-172.04430932474
DeepCCS[M-2H]-205.80230932474
DeepCCS[M+Na]+181.11530932474
AllCCS[M+H]+169.432859911
AllCCS[M+H-H2O]+165.932859911
AllCCS[M+NH4]+172.632859911
AllCCS[M+Na]+173.532859911
AllCCS[M-H]-178.732859911
AllCCS[M+Na-2H]-178.732859911
AllCCS[M+HCOO]-178.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Terodiline[H]N(C(C)CC(C1=CC=CC=C1)C1=CC=CC=C1)C(C)(C)C2536.1Standard polar33892256
Terodiline[H]N(C(C)CC(C1=CC=CC=C1)C1=CC=CC=C1)C(C)(C)C1913.5Standard non polar33892256
Terodiline[H]N(C(C)CC(C1=CC=CC=C1)C1=CC=CC=C1)C(C)(C)C1932.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Terodiline,1TMS,isomer #1CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)N(C(C)(C)C)[Si](C)(C)C2135.9Semi standard non polar33892256
Terodiline,1TMS,isomer #1CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)N(C(C)(C)C)[Si](C)(C)C2199.9Standard non polar33892256
Terodiline,1TMS,isomer #1CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)N(C(C)(C)C)[Si](C)(C)C2586.1Standard polar33892256
Terodiline,1TBDMS,isomer #1CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)N(C(C)(C)C)[Si](C)(C)C(C)(C)C2423.5Semi standard non polar33892256
Terodiline,1TBDMS,isomer #1CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)N(C(C)(C)C)[Si](C)(C)C(C)(C)C2421.0Standard non polar33892256
Terodiline,1TBDMS,isomer #1CC(CC(C1=CC=CC=C1)C1=CC=CC=C1)N(C(C)(C)C)[Si](C)(C)C(C)(C)C2638.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Terodiline GC-MS (Non-derivatized) - 70eV, Positivesplash10-066r-9880000000-7df6f2e45a48e46ef9ac2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Terodiline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Terodiline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terodiline 10V, Positive-QTOFsplash10-001i-0090000000-86863c96b5fefce8d6152017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terodiline 20V, Positive-QTOFsplash10-0a7i-2290000000-2decdc1290cdc3e902632017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terodiline 40V, Positive-QTOFsplash10-066r-5930000000-eff9ec45e9c2af2cd7e62017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terodiline 10V, Negative-QTOFsplash10-001i-0090000000-a9dae86dc356d677bf452017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terodiline 20V, Negative-QTOFsplash10-001i-2190000000-11ce592aaa83c2dc74d12017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terodiline 40V, Negative-QTOFsplash10-00di-9220000000-be5adb8bbfb6bb20d6e72017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terodiline 10V, Positive-QTOFsplash10-001i-0490000000-278e3975bca3663eb3442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terodiline 20V, Positive-QTOFsplash10-001i-4940000000-799b9e6df81f19b485292021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terodiline 40V, Positive-QTOFsplash10-067i-5900000000-5adac6dc004916a8f6872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terodiline 10V, Negative-QTOFsplash10-001i-0090000000-6c15ab025146bad572c92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terodiline 20V, Negative-QTOFsplash10-001i-1690000000-ff226d94e22dac84d6432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Terodiline 40V, Negative-QTOFsplash10-0fb9-3920000000-458e31470684534eac632021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13725
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21952
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTerodiline
METLIN IDNot Available
PubChem Compound23480
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available