ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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

Structural Alerts

There are no structural alerts for CHEMBL13968

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 0.68 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

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
ChEBI 43799
DrugBank DB03659
eMolecules 487296
FDA SRS N2QV60B4WR
Human Metabolome Database HMDB31321
IBM Patent System FC952C1D9500096309612EC888452010
Mcule MCULE-4233278050
MolPort MolPort-001-788-476
Nikkaji J2.436H
NMRShiftDB 10008675
PDBe LYT
PubChem 8007
PubChem: Thomson Pharma 14891385
SureChEMBL SCHEMBL8559

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