2-amino-4-(methylamino)butanal

C5H12N2O — CID 129143414

IUPAC2-amino-4-(methylamino)butanal
SMILESCNCCC(N)C=O
InChIInChI=1S/C5H12N2O/c1-7-3-2-5(6)4-8/h4-5,7H,2-3,6H2,1H3
InChIKeySXWQAWFPAOVADT-UHFFFAOYSA-N
MW116.16 g/mol
LogP-0.88
Rot. Bonds4

About 2-amino-4-(methylamino)butanal

2-amino-4-(methylamino)butanal (PubChem CID 129143414) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is 2-amino-4-(methylamino)butanal.

Molecular Properties

Compound Name2-amino-4-(methylamino)butanal
PubChem CID129143414
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Name2-amino-4-(methylamino)butanal
SMILESCNCCC(N)C=O
InChIInChI=1S/C5H12N2O/c1-7-3-2-5(6)4-8/h4-5,7H,2-3,6H2,1H3
InChIKeySXWQAWFPAOVADT-UHFFFAOYSA-N
XLogP-0.88
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-amino-4-(methylamino)butanal?
The IUPAC name of 2-amino-4-(methylamino)butanal (CID 129143414) is 2-amino-4-(methylamino)butanal.
What is the SMILES notation for 2-amino-4-(methylamino)butanal?
The canonical SMILES for 2-amino-4-(methylamino)butanal is CNCCC(N)C=O.
What is the InChIKey of 2-amino-4-(methylamino)butanal?
The InChIKey is SXWQAWFPAOVADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c1-7-3-2-5(6)4-8/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-amino-4-(methylamino)butanal?
2-amino-4-(methylamino)butanal has a molecular weight of 116.16 g/mol, XLogP of -0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(methylamino)butanal is sourced from PubChem (CID 129143414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).