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COCONUT Compound

1,4-diaminobutane

CNP0116270.0 · C4H12N2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name1,4-diaminobutane
IUPAC Namebutane-1,4-diamine
COCONUT IDCNP0116270.0
CAS110-60-1
InChIKeyKIDHWZJUCRJVML-UHFFFAOYSA-N
InChIInChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
SMILESNCCCCN

Properties

Molecular FormulaC4H12N2
Molecular Weight88.15
Exact Mass88.10005
Log P (ALogP)-0.32
TPSA52.04
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.46
NP-likeness0.57

Classification

NP PathwayAlkaloids
NP SuperclassPseudoalkaloids
NP ClassAcetate-derived alkaloids
Chemical SuperclassOrganic nitrogen compounds
Chemical ClassOrganonitrogen compounds
Chemical SubclassOrganonitrogen compounds

Reported in GR-MAPs Plants

Catharanthus roseus as “Catharanthus roseus” in COCONUT
Nicotiana tabacum as “Nicotiana Tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Emblica officinalis as “Phyllanthus emblica” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum L.” in COCONUT

References (60)

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Showing 40 of 60. See all references on COCONUT.

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.