1-(diethoxyphosphorylmethyl)azepane

C11H24NO3P — CID 2251936

IUPAC1-(diethoxyphosphorylmethyl)azepane
SMILESCCOP(=O)(CN1CCCCCC1)OCC
InChIInChI=1S/C11H24NO3P/c1-3-14-16(13,15-4-2)11-12-9-7-5-6-8-10-12/h3-11H2,1-2H3
InChIKeyOLCMCXRLBHOMAX-UHFFFAOYSA-N
MW249.29 g/mol
LogP3.09
Rot. Bonds6

About 1-(diethoxyphosphorylmethyl)azepane

1-(diethoxyphosphorylmethyl)azepane (PubChem CID 2251936) has the molecular formula C11H24NO3P and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)azepane.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)azepane
PubChem CID2251936
Molecular FormulaC11H24NO3P
Molecular Weight249.29 g/mol
Exact Mass249.15
IUPAC Name1-(diethoxyphosphorylmethyl)azepane
SMILESCCOP(=O)(CN1CCCCCC1)OCC
InChIInChI=1S/C11H24NO3P/c1-3-14-16(13,15-4-2)11-12-9-7-5-6-8-10-12/h3-11H2,1-2H3
InChIKeyOLCMCXRLBHOMAX-UHFFFAOYSA-N
XLogP3.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)azepane?
The IUPAC name of 1-(diethoxyphosphorylmethyl)azepane (CID 2251936) is 1-(diethoxyphosphorylmethyl)azepane.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)azepane?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)azepane is CCOP(=O)(CN1CCCCCC1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)azepane?
The InChIKey is OLCMCXRLBHOMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24NO3P/c1-3-14-16(13,15-4-2)11-12-9-7-5-6-8-10-12/h3-11H2,1-2H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)azepane?
1-(diethoxyphosphorylmethyl)azepane has a molecular weight of 249.29 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)azepane is sourced from PubChem (CID 2251936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).