(E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine

C12H18NO3P — CID 24976772

IUPAC(E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine
SMILESCCOP(=O)(/N=C/c1ccc(C)cc1)OCC
InChIInChI=1S/C12H18NO3P/c1-4-15-17(14,16-5-2)13-10-12-8-6-11(3)7-9-12/h6-10H,4-5H2,1-3H3/b13-10+
InChIKeyNIVGTQBQJKXONZ-JLHYYAGUSA-N
MW255.25 g/mol
LogP3.60
Rot. Bonds6

About (E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine

(E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine (PubChem CID 24976772) has the molecular formula C12H18NO3P and a molecular weight of 255.25 g/mol. Its IUPAC name is (E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine
PubChem CID24976772
Molecular FormulaC12H18NO3P
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name(E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine
SMILESCCOP(=O)(/N=C/c1ccc(C)cc1)OCC
InChIInChI=1S/C12H18NO3P/c1-4-15-17(14,16-5-2)13-10-12-8-6-11(3)7-9-12/h6-10H,4-5H2,1-3H3/b13-10+
InChIKeyNIVGTQBQJKXONZ-JLHYYAGUSA-N
XLogP3.60
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine?
The IUPAC name of (E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine (CID 24976772) is (E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine.
What is the SMILES notation for (E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine?
The canonical SMILES for (E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine is CCOP(=O)(/N=C/c1ccc(C)cc1)OCC.
What is the InChIKey of (E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine?
The InChIKey is NIVGTQBQJKXONZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H18NO3P/c1-4-15-17(14,16-5-2)13-10-12-8-6-11(3)7-9-12/h6-10H,4-5H2,1-3H3/b13-10+.
What are the key properties of (E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine?
(E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine has a molecular weight of 255.25 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-diethoxyphosphoryl-1-(4-methylphenyl)methanimine is sourced from PubChem (CID 24976772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).