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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL174324
CHEMBL174324
Compound Name
ChEMBL Synonyms Propane-1,3-Diamine
Max Phase 0
Trade Names
Molecular Formula C3H10N2

Additional synonyms for CHEMBL174324 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCCN
Standard InChI InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
Standard InChI Key XFNJVJPLKCPIBV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL174324

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
74.1 74.0844 -1.42 2 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
- 10.43 -1.4 -5.13 0 5 0.42

Structural Alerts

There are no structural alerts for CHEMBL174324

Compound Cross References

ChemSpider ChemSpider:XFNJVJPLKCPIBV-UHFFFAOYSA-N
Wikipedia 1,3-Diaminopropane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL174324



ACToR 68130-68-7 68333-86-8 26545-55-1 109-76-2 68187-46-2
Brenda 721 9324 2284 98392 98388
ChEBI 15725
eMolecules 497448
EPA CompTox Dashboard DTXSID1021906
FDA SRS CB3ISL56KG
Human Metabolome Database HMDB0000002
KEGG Ligand C00986
Mcule MCULE-7375662153
Metabolights MTBLC15725
MolPort MolPort-000-871-983
Nikkaji J1.969K
NMRShiftDB 10016948
PDBe 13D
PubChem 428
PubChem: Thomson Pharma 14818055
SureChEMBL SCHEMBL8182
ZINC ZINC000005828682

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