4-amino-2-(aminomethyl)-3-oxobutanal

C5H10N2O2 — CID 173277311

IUPAC4-amino-2-(aminomethyl)-3-oxobutanal
SMILESNCC(=O)C(C=O)CN
InChIInChI=1S/C5H10N2O2/c6-1-4(3-8)5(9)2-7/h3-4H,1-2,6-7H2
InChIKeyJRLHXZVDEREQSW-UHFFFAOYSA-N
MW130.15 g/mol
LogP-1.71
Rot. Bonds4

About 4-amino-2-(aminomethyl)-3-oxobutanal

4-amino-2-(aminomethyl)-3-oxobutanal (PubChem CID 173277311) has the molecular formula C5H10N2O2 and a molecular weight of 130.15 g/mol. Its IUPAC name is 4-amino-2-(aminomethyl)-3-oxobutanal.

Molecular Properties

Compound Name4-amino-2-(aminomethyl)-3-oxobutanal
PubChem CID173277311
Molecular FormulaC5H10N2O2
Molecular Weight130.15 g/mol
Exact Mass130.07
IUPAC Name4-amino-2-(aminomethyl)-3-oxobutanal
SMILESNCC(=O)C(C=O)CN
InChIInChI=1S/C5H10N2O2/c6-1-4(3-8)5(9)2-7/h3-4H,1-2,6-7H2
InChIKeyJRLHXZVDEREQSW-UHFFFAOYSA-N
XLogP-1.71
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-4-oxopentanal
CID 87449777
9-amino-2-(6-aminohexyl)-3-oxononanal
CID 91427609
2-(3-oxobutanoyl)propanedial
CID 57284293
3,6-dioxo-2-(2-oxopropyl)heptanal
CID 173164962
1,3-diaminobutan-2-one
CID 18683672
acetic acid;copper;2-methylpropan-1-amine
CID 88782115
acetic acid;ethane-1,2-diamine;ytterbium
CID 158635793
formyl 2-formyl-4-oxopentanoate
CID 87602420
CID 173365109
CID 173365109
acetic acid;methanediamine
CID 162329452
acetic acid;2-aminoacetic acid;azane
CID 175048501
2-(aminomethyl)-3-oxopropane-1-sulfinic acid
CID 167088189

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(aminomethyl)-3-oxobutanal?
The IUPAC name of 4-amino-2-(aminomethyl)-3-oxobutanal (CID 173277311) is 4-amino-2-(aminomethyl)-3-oxobutanal.
What is the SMILES notation for 4-amino-2-(aminomethyl)-3-oxobutanal?
The canonical SMILES for 4-amino-2-(aminomethyl)-3-oxobutanal is NCC(=O)C(C=O)CN.
What is the InChIKey of 4-amino-2-(aminomethyl)-3-oxobutanal?
The InChIKey is JRLHXZVDEREQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2/c6-1-4(3-8)5(9)2-7/h3-4H,1-2,6-7H2.
What are the key properties of 4-amino-2-(aminomethyl)-3-oxobutanal?
4-amino-2-(aminomethyl)-3-oxobutanal has a molecular weight of 130.15 g/mol, XLogP of -1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(aminomethyl)-3-oxobutanal is sourced from PubChem (CID 173277311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).