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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13968
CHEMBL13968
Compound Name BUTYLAMINE
ChEMBL Synonyms NBA | 1-Aminobutane
Max Phase 0
Trade Names
Molecular Formula C4H11N

Additional synonyms for CHEMBL13968 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCN
Standard InChI InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
Standard InChI Key HQABUPZFAYXKJW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13968

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
73.1 73.0891 0.75 2 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 1.06 -1.83 0 5 0.51

Structural Alerts

There are no structural alerts for CHEMBL13968

Compound Cross References

ChemSpider ChemSpider:HQABUPZFAYXKJW-UHFFFAOYSA-N
PubChem SID: 144211448
Wikipedia N-Butylamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13968



ACToR 109-73-9
Brenda 127784 1463 34669 1381 104248 32589
ChEBI 43799
ChemicalBook CB6361286
DrugBank DB03659
eMolecules 487296
EPA CompTox Dashboard DTXSID1021904
FDA SRS N2QV60B4WR
Human Metabolome Database HMDB0031321
Mcule MCULE-4233278050
MolPort MolPort-001-788-476
Nikkaji J2.436H
NMRShiftDB 10008675
PDBe LYT
PubChem 8007
PubChem: Thomson Pharma 14891385
SureChEMBL SCHEMBL8559
ZINC ZINC000001586365

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