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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL303004
CHEMBL303004
Compound Name
ChEMBL Synonyms Hexane-1,6-Diamine
Max Phase 0
Trade Names
Molecular Formula C6H16N2

Additional synonyms for CHEMBL303004 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCCCCCN
Standard InChI InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2
Standard InChI Key NAQMVNRVTILPCV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL303004

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
116.2 116.1313 0.46 5 52.04 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.93 .39 -3.7 0 8 0.51

Structural Alerts

There are 5 structural alerts for CHEMBL303004. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NAQMVNRVTILPCV-UHFFFAOYSA-N
PubChem SID: 144209286 SID: 144213440 SID: 17389453
Wikipedia Hexamethylenediamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL303004



ACToR 73398-58-0 124-09-4
BindingDB 50323740
Brenda 214411 104193 90433 45474 1524 109957 111026
ChEBI 39618
ChemicalBook CB7204696
DrugBank DB03260
eMolecules 498095
EPA CompTox Dashboard DTXSID5024922
FDA SRS ZRA5J5B2QW
IBM Patent System F629CA24E411FD454546D4E4CBFBB7BD
Mcule MCULE-3766020930
Metabolights MTBLC39618
MolPort MolPort-001-770-255
Nikkaji J10.055B
NMRShiftDB 20097224
PDBe 16D
PubChem 16402
PubChem: Thomson Pharma 15297102
SureChEMBL SCHEMBL15085
ZINC ZINC000001543408

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