4-diethoxyphosphorylbut-2-en-1-amine

C8H18NO3P — CID 54382896

IUPAC4-diethoxyphosphorylbut-2-en-1-amine
SMILESCCOP(=O)(CC=CCN)OCC
InChIInChI=1S/C8H18NO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h5-6H,3-4,7-9H2,1-2H3
InChIKeyVBETWYRDSFWHSY-UHFFFAOYSA-N
MW207.21 g/mol
LogP1.77
Rot. Bonds7

About 4-diethoxyphosphorylbut-2-en-1-amine

4-diethoxyphosphorylbut-2-en-1-amine (PubChem CID 54382896) has the molecular formula C8H18NO3P and a molecular weight of 207.21 g/mol. Its IUPAC name is 4-diethoxyphosphorylbut-2-en-1-amine.

Molecular Properties

Compound Name4-diethoxyphosphorylbut-2-en-1-amine
PubChem CID54382896
Molecular FormulaC8H18NO3P
Molecular Weight207.21 g/mol
Exact Mass207.10
IUPAC Name4-diethoxyphosphorylbut-2-en-1-amine
SMILESCCOP(=O)(CC=CCN)OCC
InChIInChI=1S/C8H18NO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h5-6H,3-4,7-9H2,1-2H3
InChIKeyVBETWYRDSFWHSY-UHFFFAOYSA-N
XLogP1.77
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-diethoxyphosphorylbut-2-enylphosphonic acid
CID 141199964
3-diethoxyphosphorylprop-1-ene
CID 573014
methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate
CID 19801597
2-diethoxyphosphorylethanamine;hydrochloride
CID 21435836
N-(2-diethoxyphosphorylethylidene)hydroxylamine
CID 71335397
tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate
CID 15660626
2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate
CID 11001810
1-[ethoxy(methoxymethyl)phosphoryl]oxyethane
CID 11658394
(Z)-1-diethoxyphosphoryl-3-fluorobut-2-ene
CID 15499028
1-chloro-4-(3-diethoxyphosphorylprop-1-enyl)benzene
CID 85401894
ethyl 5-diethoxyphosphoryl-2-formamidopent-3-enoate
CID 54022303
(E)-N-cyclopropyl-4-diethoxyphosphorylbut-2-enamide
CID 134860935

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphorylbut-2-en-1-amine?
The IUPAC name of 4-diethoxyphosphorylbut-2-en-1-amine (CID 54382896) is 4-diethoxyphosphorylbut-2-en-1-amine.
What is the SMILES notation for 4-diethoxyphosphorylbut-2-en-1-amine?
The canonical SMILES for 4-diethoxyphosphorylbut-2-en-1-amine is CCOP(=O)(CC=CCN)OCC.
What is the InChIKey of 4-diethoxyphosphorylbut-2-en-1-amine?
The InChIKey is VBETWYRDSFWHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h5-6H,3-4,7-9H2,1-2H3.
What are the key properties of 4-diethoxyphosphorylbut-2-en-1-amine?
4-diethoxyphosphorylbut-2-en-1-amine has a molecular weight of 207.21 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphorylbut-2-en-1-amine is sourced from PubChem (CID 54382896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).