4-amino-3-methylbutanal

C5H11NO — CID 23539490

IUPAC4-amino-3-methylbutanal
SMILESCC(CN)CC=O
InChIInChI=1S/C5H11NO/c1-5(4-6)2-3-7/h3,5H,2,4,6H2,1H3
InChIKeyVHMWZILZPVLXBE-UHFFFAOYSA-N
MW101.15 g/mol
LogP0.17
Rot. Bonds3

About 4-amino-3-methylbutanal

4-amino-3-methylbutanal (PubChem CID 23539490) has the molecular formula C5H11NO and a molecular weight of 101.15 g/mol. Its IUPAC name is 4-amino-3-methylbutanal.

Molecular Properties

Compound Name4-amino-3-methylbutanal
PubChem CID23539490
Molecular FormulaC5H11NO
Molecular Weight101.15 g/mol
Exact Mass101.08
IUPAC Name4-amino-3-methylbutanal
SMILESCC(CN)CC=O
InChIInChI=1S/C5H11NO/c1-5(4-6)2-3-7/h3,5H,2,4,6H2,1H3
InChIKeyVHMWZILZPVLXBE-UHFFFAOYSA-N
XLogP0.17
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.15
LogP ≤ 50.17
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 4-amino-3-methylbutanal?
The IUPAC name of 4-amino-3-methylbutanal (CID 23539490) is 4-amino-3-methylbutanal.
What is the SMILES notation for 4-amino-3-methylbutanal?
The canonical SMILES for 4-amino-3-methylbutanal is CC(CN)CC=O.
What is the InChIKey of 4-amino-3-methylbutanal?
The InChIKey is VHMWZILZPVLXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO/c1-5(4-6)2-3-7/h3,5H,2,4,6H2,1H3.
What are the key properties of 4-amino-3-methylbutanal?
4-amino-3-methylbutanal has a molecular weight of 101.15 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methylbutanal is sourced from PubChem (CID 23539490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).