2-methoxy-4-(methylamino)butanal

C6H13NO2 — CID 178006352

IUPAC2-methoxy-4-(methylamino)butanal
SMILESCNCCC(C=O)OC
InChIInChI=1S/C6H13NO2/c1-7-4-3-6(5-8)9-2/h5-7H,3-4H2,1-2H3
InChIKeySIFZPOTVTYBFLG-UHFFFAOYSA-N
MW131.17 g/mol
LogP-0.19
Rot. Bonds5

About 2-methoxy-4-(methylamino)butanal

2-methoxy-4-(methylamino)butanal (PubChem CID 178006352) has the molecular formula C6H13NO2 and a molecular weight of 131.17 g/mol. Its IUPAC name is 2-methoxy-4-(methylamino)butanal.

Molecular Properties

Compound Name2-methoxy-4-(methylamino)butanal
PubChem CID178006352
Molecular FormulaC6H13NO2
Molecular Weight131.17 g/mol
Exact Mass131.09
IUPAC Name2-methoxy-4-(methylamino)butanal
SMILESCNCCC(C=O)OC
InChIInChI=1S/C6H13NO2/c1-7-4-3-6(5-8)9-2/h5-7H,3-4H2,1-2H3
InChIKeySIFZPOTVTYBFLG-UHFFFAOYSA-N
XLogP-0.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.17
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
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-methoxy-4-(methylamino)butanal?
The IUPAC name of 2-methoxy-4-(methylamino)butanal (CID 178006352) is 2-methoxy-4-(methylamino)butanal.
What is the SMILES notation for 2-methoxy-4-(methylamino)butanal?
The canonical SMILES for 2-methoxy-4-(methylamino)butanal is CNCCC(C=O)OC.
What is the InChIKey of 2-methoxy-4-(methylamino)butanal?
The InChIKey is SIFZPOTVTYBFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-7-4-3-6(5-8)9-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-methoxy-4-(methylamino)butanal?
2-methoxy-4-(methylamino)butanal has a molecular weight of 131.17 g/mol, XLogP of -0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(methylamino)butanal is sourced from PubChem (CID 178006352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).