4,4,4-triaminobutanal

C4H11N3O — CID 88967225

IUPAC4,4,4-triaminobutanal
SMILESNC(N)(N)CCC=O
InChIInChI=1S/C4H11N3O/c5-4(6,7)2-1-3-8/h3H,1-2,5-7H2
InChIKeyZBZVRZWSMDCXEF-UHFFFAOYSA-N
MW117.15 g/mol
LogP-1.50
Rot. Bonds3

About 4,4,4-triaminobutanal

4,4,4-triaminobutanal (PubChem CID 88967225) has the molecular formula C4H11N3O and a molecular weight of 117.15 g/mol. Its IUPAC name is 4,4,4-triaminobutanal.

Molecular Properties

Compound Name4,4,4-triaminobutanal
PubChem CID88967225
Molecular FormulaC4H11N3O
Molecular Weight117.15 g/mol
Exact Mass117.09
IUPAC Name4,4,4-triaminobutanal
SMILESNC(N)(N)CCC=O
InChIInChI=1S/C4H11N3O/c5-4(6,7)2-1-3-8/h3H,1-2,5-7H2
InChIKeyZBZVRZWSMDCXEF-UHFFFAOYSA-N
XLogP-1.50
TPSA95.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-triaminobutanal?
The IUPAC name of 4,4,4-triaminobutanal (CID 88967225) is 4,4,4-triaminobutanal.
What is the SMILES notation for 4,4,4-triaminobutanal?
The canonical SMILES for 4,4,4-triaminobutanal is NC(N)(N)CCC=O.
What is the InChIKey of 4,4,4-triaminobutanal?
The InChIKey is ZBZVRZWSMDCXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N3O/c5-4(6,7)2-1-3-8/h3H,1-2,5-7H2.
What are the key properties of 4,4,4-triaminobutanal?
4,4,4-triaminobutanal has a molecular weight of 117.15 g/mol, XLogP of -1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-triaminobutanal is sourced from PubChem (CID 88967225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).