2,2-dimethoxyethylazanium

C4H12NO2+ — CID 6994454

IUPAC2,2-dimethoxyethylazanium
SMILESCOC(C[NH3+])OC
InChIInChI=1S/C4H11NO2/c1-6-4(3-5)7-2/h4H,3,5H2,1-2H3/p+1
InChIKeyQKWWDTYDYOFRJL-UHFFFAOYSA-O
MW106.15 g/mol
LogP-1.15
Rot. Bonds3

About 2,2-dimethoxyethylazanium

2,2-dimethoxyethylazanium (PubChem CID 6994454) has the molecular formula C4H12NO2+ and a molecular weight of 106.15 g/mol. Its IUPAC name is 2,2-dimethoxyethylazanium.

Molecular Properties

Compound Name2,2-dimethoxyethylazanium
PubChem CID6994454
Molecular FormulaC4H12NO2+
Molecular Weight106.15 g/mol
Exact Mass106.09
IUPAC Name2,2-dimethoxyethylazanium
SMILESCOC(C[NH3+])OC
InChIInChI=1S/C4H11NO2/c1-6-4(3-5)7-2/h4H,3,5H2,1-2H3/p+1
InChIKeyQKWWDTYDYOFRJL-UHFFFAOYSA-O
XLogP-1.15
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.15
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxyethylazanium?
The IUPAC name of 2,2-dimethoxyethylazanium (CID 6994454) is 2,2-dimethoxyethylazanium.
What is the SMILES notation for 2,2-dimethoxyethylazanium?
The canonical SMILES for 2,2-dimethoxyethylazanium is COC(C[NH3+])OC.
What is the InChIKey of 2,2-dimethoxyethylazanium?
The InChIKey is QKWWDTYDYOFRJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H11NO2/c1-6-4(3-5)7-2/h4H,3,5H2,1-2H3/p+1.
What are the key properties of 2,2-dimethoxyethylazanium?
2,2-dimethoxyethylazanium has a molecular weight of 106.15 g/mol, XLogP of -1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyethylazanium is sourced from PubChem (CID 6994454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).