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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1598939
CHEMBL1598939
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H15N

Additional synonyms for CHEMBL1598939 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCNCC
Standard InChI InChI=1S/C6H15N/c1-3-5-6-7-4-2/h7H,3-6H2,1-2H3
Standard InChI Key QHCCDDQKNUYGNC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1598939

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
101.2 101.1204 1.4 4 12.03 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.84 1.68 -1.26 0 7 0.53

Structural Alerts

There are 3 structural alerts for CHEMBL1598939. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QHCCDDQKNUYGNC-UHFFFAOYSA-N
PubChem SID: 144208294 SID: 17389003

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1598939



ACToR 13360-63-9
eMolecules 475246
EPA CompTox Dashboard DTXSID6025276
FDA SRS 87M855WB7X
Mcule MCULE-8816750429
MolPort MolPort-001-791-759
Nikkaji J35.488K
NMRShiftDB 20200627
PubChem 25914
PubChem: Thomson Pharma 15188722
SureChEMBL SCHEMBL36957
ZINC ZINC000002019687

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