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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL345675
CHEMBL345675
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H20N2

Additional synonyms for CHEMBL345675 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCc1nc2ccccc2[nH]1
Standard InChI InChI=1S/C14H20N2/c1-2-3-4-5-6-11-14-15-12-9-7-8-10-13(12)16 ...
Download InChI
Standard InChI Key RJRKURJUHLRUPD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL345675

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
216.3 216.1626 4.08 6 28.68 NEUTRAL


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
12.02 5.84 5.31 5.29 2 16 0.72

Structural Alerts

There are 5 structural alerts for CHEMBL345675. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RJRKURJUHLRUPD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL345675



BindingDB 50404852
eMolecules 1183865
EPA CompTox Dashboard DTXSID80342637
IBM Patent System 21BFE0D5F36CDA35035AC25CFA368D3B
Mcule MCULE-2214331789
MolPort MolPort-000-901-199
Nikkaji J873.047D
PubChem 583476
SureChEMBL SCHEMBL2679998
ZINC ZINC000008385772

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