4-aminobutanal

C4H9NO — CID 118

IUPAC4-aminobutanal
SMILESNCCCC=O
InChIInChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2
InChIKeyDZQLQEYLEYWJIB-UHFFFAOYSA-N
MW87.12 g/mol
LogP-0.08
Rot. Bonds3

About 4-aminobutanal

4-aminobutanal (PubChem CID 118) has the molecular formula C4H9NO and a molecular weight of 87.12 g/mol. Its IUPAC name is 4-aminobutanal.

Molecular Properties

Compound Name4-aminobutanal
PubChem CID118
Molecular FormulaC4H9NO
Molecular Weight87.12 g/mol
Exact Mass87.07
IUPAC Name4-aminobutanal
SMILESNCCCC=O
InChIInChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2
InChIKeyDZQLQEYLEYWJIB-UHFFFAOYSA-N
XLogP-0.08
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-Aminopentanal
CID 443849
Butanal, reaction products with butylamine
CID 163220
4-Ammoniobutanal
CID 25245200
4-Methylammoniobutanal
CID 20653072
4-(Methylamino)butanal
CID 443042
5-Ammoniopentanal
CID 49859702
2,4-Diaminobutanal
CID 19429673
4-Aminovaleraldehyd
CID 20081113
3-Methyl-4-aminobutanal
CID 23539490
4-Amino-2-oxobutanal
CID 57178288
(3S)-4-amino-3-fluorobutanal
CID 141813262
(2S)-4-amino-2-fluorobutanal
CID 167029132

Frequently Asked Questions

What is the IUPAC name of 4-aminobutanal?
The IUPAC name of 4-aminobutanal (CID 118) is 4-aminobutanal.
What is the SMILES notation for 4-aminobutanal?
The canonical SMILES for 4-aminobutanal is NCCCC=O.
What is the InChIKey of 4-aminobutanal?
The InChIKey is DZQLQEYLEYWJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2.
What are the key properties of 4-aminobutanal?
4-aminobutanal has a molecular weight of 87.12 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutanal is sourced from PubChem (CID 118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).