(E)-N-tert-butyl-3-dimethoxyphosphorylprop-2-en-1-imine

C9H18NO3P — CID 23727487

IUPAC(E)-N-tert-butyl-3-dimethoxyphosphorylprop-2-en-1-imine
SMILESCOP(=O)(/C=C/C=N/C(C)(C)C)OC
InChIInChI=1S/C9H18NO3P/c1-9(2,3)10-7-6-8-14(11,12-4)13-5/h6-8H,1-5H3/b8-6+,10-7+
InChIKeyOCPCPUQRLBJGKO-NBANWCDVSA-N
MW219.22 g/mol
LogP2.86
Rot. Bonds4

About (E)-N-tert-butyl-3-dimethoxyphosphorylprop-2-en-1-imine

(E)-N-tert-butyl-3-dimethoxyphosphorylprop-2-en-1-imine (PubChem CID 23727487) has the molecular formula C9H18NO3P and a molecular weight of 219.22 g/mol. Its IUPAC name is (E)-N-tert-butyl-3-dimethoxyphosphorylprop-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-tert-butyl-3-dimethoxyphosphorylprop-2-en-1-imine
PubChem CID23727487
Molecular FormulaC9H18NO3P
Molecular Weight219.22 g/mol
Exact Mass219.10
IUPAC Name(E)-N-tert-butyl-3-dimethoxyphosphorylprop-2-en-1-imine
SMILESCOP(=O)(/C=C/C=N/C(C)(C)C)OC
InChIInChI=1S/C9H18NO3P/c1-9(2,3)10-7-6-8-14(11,12-4)13-5/h6-8H,1-5H3/b8-6+,10-7+
InChIKeyOCPCPUQRLBJGKO-NBANWCDVSA-N
XLogP2.86
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 52.86
H-Bond Donors ≤ 50
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 (E)-N-tert-butyl-3-dimethoxyphosphorylprop-2-en-1-imine?
The IUPAC name of (E)-N-tert-butyl-3-dimethoxyphosphorylprop-2-en-1-imine (CID 23727487) is (E)-N-tert-butyl-3-dimethoxyphosphorylprop-2-en-1-imine.
What is the SMILES notation for (E)-N-tert-butyl-3-dimethoxyphosphorylprop-2-en-1-imine?
The canonical SMILES for (E)-N-tert-butyl-3-dimethoxyphosphorylprop-2-en-1-imine is COP(=O)(/C=C/C=N/C(C)(C)C)OC.
What is the InChIKey of (E)-N-tert-butyl-3-dimethoxyphosphorylprop-2-en-1-imine?
The InChIKey is OCPCPUQRLBJGKO-NBANWCDVSA-N. The full InChI is InChI=1S/C9H18NO3P/c1-9(2,3)10-7-6-8-14(11,12-4)13-5/h6-8H,1-5H3/b8-6+,10-7+.
What are the key properties of (E)-N-tert-butyl-3-dimethoxyphosphorylprop-2-en-1-imine?
(E)-N-tert-butyl-3-dimethoxyphosphorylprop-2-en-1-imine has a molecular weight of 219.22 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-3-dimethoxyphosphorylprop-2-en-1-imine is sourced from PubChem (CID 23727487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).