1-[[methyl(propan-2-yloxy)phosphoryl]methyl]azepane

C11H24NO2P — CID 4106859

IUPAC1-[[methyl(propan-2-yloxy)phosphoryl]methyl]azepane
SMILESCC(C)OP(C)(=O)CN1CCCCCC1
InChIInChI=1S/C11H24NO2P/c1-11(2)14-15(3,13)10-12-8-6-4-5-7-9-12/h11H,4-10H2,1-3H3
InChIKeyVQDQZGPETICBLJ-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.15
Rot. Bonds4

About 1-[[methyl(propan-2-yloxy)phosphoryl]methyl]azepane

1-[[methyl(propan-2-yloxy)phosphoryl]methyl]azepane (PubChem CID 4106859) has the molecular formula C11H24NO2P and a molecular weight of 233.29 g/mol. Its IUPAC name is 1-[[methyl(propan-2-yloxy)phosphoryl]methyl]azepane.

Molecular Properties

Compound Name1-[[methyl(propan-2-yloxy)phosphoryl]methyl]azepane
PubChem CID4106859
Molecular FormulaC11H24NO2P
Molecular Weight233.29 g/mol
Exact Mass233.15
IUPAC Name1-[[methyl(propan-2-yloxy)phosphoryl]methyl]azepane
SMILESCC(C)OP(C)(=O)CN1CCCCCC1
InChIInChI=1S/C11H24NO2P/c1-11(2)14-15(3,13)10-12-8-6-4-5-7-9-12/h11H,4-10H2,1-3H3
InChIKeyVQDQZGPETICBLJ-UHFFFAOYSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[methyl(propan-2-yloxy)phosphoryl]methyl]azepane?
The IUPAC name of 1-[[methyl(propan-2-yloxy)phosphoryl]methyl]azepane (CID 4106859) is 1-[[methyl(propan-2-yloxy)phosphoryl]methyl]azepane.
What is the SMILES notation for 1-[[methyl(propan-2-yloxy)phosphoryl]methyl]azepane?
The canonical SMILES for 1-[[methyl(propan-2-yloxy)phosphoryl]methyl]azepane is CC(C)OP(C)(=O)CN1CCCCCC1.
What is the InChIKey of 1-[[methyl(propan-2-yloxy)phosphoryl]methyl]azepane?
The InChIKey is VQDQZGPETICBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24NO2P/c1-11(2)14-15(3,13)10-12-8-6-4-5-7-9-12/h11H,4-10H2,1-3H3.
What are the key properties of 1-[[methyl(propan-2-yloxy)phosphoryl]methyl]azepane?
1-[[methyl(propan-2-yloxy)phosphoryl]methyl]azepane has a molecular weight of 233.29 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[methyl(propan-2-yloxy)phosphoryl]methyl]azepane is sourced from PubChem (CID 4106859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).