2,4,4-triaminobutanal

C4H11N3O — CID 91496808

IUPAC2,4,4-triaminobutanal
SMILESNC(N)CC(N)C=O
InChIInChI=1S/C4H11N3O/c5-3(2-8)1-4(6)7/h2-4H,1,5-7H2
InChIKeyLQAMTGIGGBBGPJ-UHFFFAOYSA-N
MW117.15 g/mol
LogP-1.85
Rot. Bonds3

About 2,4,4-triaminobutanal

2,4,4-triaminobutanal (PubChem CID 91496808) has the molecular formula C4H11N3O and a molecular weight of 117.15 g/mol. Its IUPAC name is 2,4,4-triaminobutanal.

Molecular Properties

Compound Name2,4,4-triaminobutanal
PubChem CID91496808
Molecular FormulaC4H11N3O
Molecular Weight117.15 g/mol
Exact Mass117.09
IUPAC Name2,4,4-triaminobutanal
SMILESNC(N)CC(N)C=O
InChIInChI=1S/C4H11N3O/c5-3(2-8)1-4(6)7/h2-4H,1,5-7H2
InChIKeyLQAMTGIGGBBGPJ-UHFFFAOYSA-N
XLogP-1.85
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 ≤ 5-1.85
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 2,4,4-triaminobutanal?
The IUPAC name of 2,4,4-triaminobutanal (CID 91496808) is 2,4,4-triaminobutanal.
What is the SMILES notation for 2,4,4-triaminobutanal?
The canonical SMILES for 2,4,4-triaminobutanal is NC(N)CC(N)C=O.
What is the InChIKey of 2,4,4-triaminobutanal?
The InChIKey is LQAMTGIGGBBGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N3O/c5-3(2-8)1-4(6)7/h2-4H,1,5-7H2.
What are the key properties of 2,4,4-triaminobutanal?
2,4,4-triaminobutanal has a molecular weight of 117.15 g/mol, XLogP of -1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-triaminobutanal is sourced from PubChem (CID 91496808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).