2-diethoxyphosphorylethanimine

C6H14NO3P — CID 123846559

IUPAC2-diethoxyphosphorylethanimine
SMILES[H]/N=C/CP(=O)(OCC)OCC
InChIInChI=1S/C6H14NO3P/c1-3-9-11(8,6-5-7)10-4-2/h5,7H,3-4,6H2,1-2H3/b7-5+
InChIKeyBSUYAEOAXNNJBO-FNORWQNLSA-N
MW179.16 g/mol
LogP1.90
Rot. Bonds6

About 2-diethoxyphosphorylethanimine

2-diethoxyphosphorylethanimine (PubChem CID 123846559) has the molecular formula C6H14NO3P and a molecular weight of 179.16 g/mol. Its IUPAC name is 2-diethoxyphosphorylethanimine.

Molecular Properties

Compound Name2-diethoxyphosphorylethanimine
PubChem CID123846559
Molecular FormulaC6H14NO3P
Molecular Weight179.16 g/mol
Exact Mass179.07
IUPAC Name2-diethoxyphosphorylethanimine
SMILES[H]/N=C/CP(=O)(OCC)OCC
InChIInChI=1S/C6H14NO3P/c1-3-9-11(8,6-5-7)10-4-2/h5,7H,3-4,6H2,1-2H3/b7-5+
InChIKeyBSUYAEOAXNNJBO-FNORWQNLSA-N
XLogP1.90
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.16
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphorylethanimine?
The IUPAC name of 2-diethoxyphosphorylethanimine (CID 123846559) is 2-diethoxyphosphorylethanimine.
What is the SMILES notation for 2-diethoxyphosphorylethanimine?
The canonical SMILES for 2-diethoxyphosphorylethanimine is [H]/N=C/CP(=O)(OCC)OCC.
What is the InChIKey of 2-diethoxyphosphorylethanimine?
The InChIKey is BSUYAEOAXNNJBO-FNORWQNLSA-N. The full InChI is InChI=1S/C6H14NO3P/c1-3-9-11(8,6-5-7)10-4-2/h5,7H,3-4,6H2,1-2H3/b7-5+.
What are the key properties of 2-diethoxyphosphorylethanimine?
2-diethoxyphosphorylethanimine has a molecular weight of 179.16 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphorylethanimine is sourced from PubChem (CID 123846559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).