ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL20167
CHEMBL20167
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H18N2

Additional synonyms for CHEMBL20167 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCc1c[nH]c2c(C)cccc12
Standard InChI InChI=1S/C13H18N2/c1-10-5-4-6-12-11(7-8-15(2)3)9-14-13(10)12 ...
Download InChI
Standard InChI Key PQSFTUCFMWBITK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL20167

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
202.3 202.147 3 3 19.03 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.53 2.43 .49 2 15 0.81

Structural Alerts

There are no structural alerts for CHEMBL20167

Compound Cross References

ChemSpider ChemSpider:PQSFTUCFMWBITK-UHFFFAOYSA-N
Wikipedia 7,N,N-TMT

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL20167



ACToR 65882-39-5
EPA CompTox Dashboard DTXSID50216078
PubChem 47747
ZINC ZINC000001845072

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/PQSFTUCFMWBITK-UHFFFAOYSA-N spacer
spacer