3,4-diaminobutanal

C4H10N2O — CID 18349953

IUPAC3,4-diaminobutanal
SMILESNCC(N)CC=O
InChIInChI=1S/C4H10N2O/c5-3-4(6)1-2-7/h2,4H,1,3,5-6H2
InChIKeyRGFBGXCQWPXJSS-UHFFFAOYSA-N
MW102.14 g/mol
LogP-1.14
Rot. Bonds3

About 3,4-diaminobutanal

3,4-diaminobutanal (PubChem CID 18349953) has the molecular formula C4H10N2O and a molecular weight of 102.14 g/mol. Its IUPAC name is 3,4-diaminobutanal.

Molecular Properties

Compound Name3,4-diaminobutanal
PubChem CID18349953
Molecular FormulaC4H10N2O
Molecular Weight102.14 g/mol
Exact Mass102.08
IUPAC Name3,4-diaminobutanal
SMILESNCC(N)CC=O
InChIInChI=1S/C4H10N2O/c5-3-4(6)1-2-7/h2,4H,1,3,5-6H2
InChIKeyRGFBGXCQWPXJSS-UHFFFAOYSA-N
XLogP-1.14
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.14
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-diaminobutanal?
The IUPAC name of 3,4-diaminobutanal (CID 18349953) is 3,4-diaminobutanal.
What is the SMILES notation for 3,4-diaminobutanal?
The canonical SMILES for 3,4-diaminobutanal is NCC(N)CC=O.
What is the InChIKey of 3,4-diaminobutanal?
The InChIKey is RGFBGXCQWPXJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O/c5-3-4(6)1-2-7/h2,4H,1,3,5-6H2.
What are the key properties of 3,4-diaminobutanal?
3,4-diaminobutanal has a molecular weight of 102.14 g/mol, XLogP of -1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminobutanal is sourced from PubChem (CID 18349953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).