2-amino-4-bromobutanal

C4H8BrNO — CID 91331444

IUPAC2-amino-4-bromobutanal
SMILESNC(C=O)CCBr
InChIInChI=1S/C4H8BrNO/c5-2-1-4(6)3-7/h3-4H,1-2,6H2
InChIKeyOXQUEJURVNUAIQ-UHFFFAOYSA-N
MW166.02 g/mol
LogP0.30
Rot. Bonds3

About 2-amino-4-bromobutanal

2-amino-4-bromobutanal (PubChem CID 91331444) has the molecular formula C4H8BrNO and a molecular weight of 166.02 g/mol. Its IUPAC name is 2-amino-4-bromobutanal.

Molecular Properties

Compound Name2-amino-4-bromobutanal
PubChem CID91331444
Molecular FormulaC4H8BrNO
Molecular Weight166.02 g/mol
Exact Mass164.98
IUPAC Name2-amino-4-bromobutanal
SMILESNC(C=O)CCBr
InChIInChI=1S/C4H8BrNO/c5-2-1-4(6)3-7/h3-4H,1-2,6H2
InChIKeyOXQUEJURVNUAIQ-UHFFFAOYSA-N
XLogP0.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.02
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopentanal;ethane;molecular hydrogen
CID 177242224
(2S)-2-amino-5-sulfanylpentanal
CID 123501822
2,4-dibromobutanal
CID 19782773
(2S)-2-amino-4-(dimethylamino)butanal
CID 88906028
(4S)-4-amino-5-oxopentanoic acid;methane
CID 162048399
2-aminooctanal
CID 54076326
4-amino-5-oxopentanoic acid;dihydrochloride
CID 23172563
(2S)-2-amino-4-methylsulfonylbutanal
CID 87872241
(4S)-4-amino-5-oxopentanoate
CID 16722117
2-amino-4-ethylsulfanylbutanal
CID 167138270
3-[(3-amino-4-oxobutyl)-hydroxyphosphoryl]propanoic acid
CID 89169077
(2S)-2-aminopent-4-enal
CID 160694428

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromobutanal?
The IUPAC name of 2-amino-4-bromobutanal (CID 91331444) is 2-amino-4-bromobutanal.
What is the SMILES notation for 2-amino-4-bromobutanal?
The canonical SMILES for 2-amino-4-bromobutanal is NC(C=O)CCBr.
What is the InChIKey of 2-amino-4-bromobutanal?
The InChIKey is OXQUEJURVNUAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrNO/c5-2-1-4(6)3-7/h3-4H,1-2,6H2.
What are the key properties of 2-amino-4-bromobutanal?
2-amino-4-bromobutanal has a molecular weight of 166.02 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromobutanal is sourced from PubChem (CID 91331444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).