2-aminobutanal

C4H9NO — CID 18994465

IUPAC2-aminobutanal
SMILESCCC(N)C=O
InChIInChI=1S/C4H9NO/c1-2-4(5)3-6/h3-4H,2,5H2,1H3
InChIKeyFGEPRNXUNITOCW-UHFFFAOYSA-N
MW87.12 g/mol
LogP-0.08
Rot. Bonds2

About 2-aminobutanal

2-aminobutanal (PubChem CID 18994465) has the molecular formula C4H9NO and a molecular weight of 87.12 g/mol. Its IUPAC name is 2-aminobutanal.

Molecular Properties

Compound Name2-aminobutanal
PubChem CID18994465
Molecular FormulaC4H9NO
Molecular Weight87.12 g/mol
Exact Mass87.07
IUPAC Name2-aminobutanal
SMILESCCC(N)C=O
InChIInChI=1S/C4H9NO/c1-2-4(5)3-6/h3-4H,2,5H2,1H3
InChIKeyFGEPRNXUNITOCW-UHFFFAOYSA-N
XLogP-0.08
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.12
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminobutanal?
The IUPAC name of 2-aminobutanal (CID 18994465) is 2-aminobutanal.
What is the SMILES notation for 2-aminobutanal?
The canonical SMILES for 2-aminobutanal is CCC(N)C=O.
What is the InChIKey of 2-aminobutanal?
The InChIKey is FGEPRNXUNITOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO/c1-2-4(5)3-6/h3-4H,2,5H2,1H3.
What are the key properties of 2-aminobutanal?
2-aminobutanal has a molecular weight of 87.12 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanal is sourced from PubChem (CID 18994465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).