N-diethoxyphosphoryl-2-phenylethanimine

C12H18NO3P — CID 56635338

IUPACN-diethoxyphosphoryl-2-phenylethanimine
SMILESCCOP(=O)(N=CCc1ccccc1)OCC
InChIInChI=1S/C12H18NO3P/c1-3-15-17(14,16-4-2)13-11-10-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyZCQRYQBIFUXQMR-UHFFFAOYSA-N
MW255.25 g/mol
LogP3.48
Rot. Bonds7

About N-diethoxyphosphoryl-2-phenylethanimine

N-diethoxyphosphoryl-2-phenylethanimine (PubChem CID 56635338) has the molecular formula C12H18NO3P and a molecular weight of 255.25 g/mol. Its IUPAC name is N-diethoxyphosphoryl-2-phenylethanimine.

Molecular Properties

Compound NameN-diethoxyphosphoryl-2-phenylethanimine
PubChem CID56635338
Molecular FormulaC12H18NO3P
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC NameN-diethoxyphosphoryl-2-phenylethanimine
SMILESCCOP(=O)(N=CCc1ccccc1)OCC
InChIInChI=1S/C12H18NO3P/c1-3-15-17(14,16-4-2)13-11-10-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyZCQRYQBIFUXQMR-UHFFFAOYSA-N
XLogP3.48
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 53.48
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 N-diethoxyphosphoryl-2-phenylethanimine?
The IUPAC name of N-diethoxyphosphoryl-2-phenylethanimine (CID 56635338) is N-diethoxyphosphoryl-2-phenylethanimine.
What is the SMILES notation for N-diethoxyphosphoryl-2-phenylethanimine?
The canonical SMILES for N-diethoxyphosphoryl-2-phenylethanimine is CCOP(=O)(N=CCc1ccccc1)OCC.
What is the InChIKey of N-diethoxyphosphoryl-2-phenylethanimine?
The InChIKey is ZCQRYQBIFUXQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO3P/c1-3-15-17(14,16-4-2)13-11-10-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of N-diethoxyphosphoryl-2-phenylethanimine?
N-diethoxyphosphoryl-2-phenylethanimine has a molecular weight of 255.25 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-diethoxyphosphoryl-2-phenylethanimine is sourced from PubChem (CID 56635338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).