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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1320720
CHEMBL1320720
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H15N

Additional synonyms for CHEMBL1320720 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCN
Standard InChI InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
Standard InChI Key BMVXCPBXGZKUPN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1320720

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 1.53 4 26.02 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.69 2.08 -.81 0 7 0.53

Structural Alerts

There are 3 structural alerts for CHEMBL1320720. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BMVXCPBXGZKUPN-UHFFFAOYSA-N
PubChem SID: 144207234 SID: 17389596

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1320720



ACToR 111-26-2
Brenda 16779 198624 104249 37988 193230 7208 15868
ChEBI 5712
ChemicalBook CB4489344
eMolecules 489301
EPA CompTox Dashboard DTXSID3021930
FDA SRS CI4E002ZV8
Human Metabolome Database HMDB0032323
KEGG Ligand C08306
Mcule MCULE-2944455155
Metabolights MTBLC5712
MolPort MolPort-001-768-945
Nikkaji J45.009J
NMRShiftDB 20096515
PubChem 8102
PubChem: Thomson Pharma 15146395
SureChEMBL SCHEMBL15939
ZINC ZINC000001531059

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