1-butylpyrrolidine;1,4-dioxane

C12H25NO2 — CID 159502773

IUPAC1-butylpyrrolidine;1,4-dioxane
SMILESC1COCCO1.CCCCN1CCCC1
InChIInChI=1S/C8H17N.C4H8O2/c1-2-3-6-9-7-4-5-8-9;1-2-6-4-3-5-1/h2-8H2,1H3;1-4H2
InChIKeyLZPGTEHINNYZNF-UHFFFAOYSA-N
MW215.34 g/mol
LogP1.92
Rot. Bonds3

About 1-butylpyrrolidine;1,4-dioxane

1-butylpyrrolidine;1,4-dioxane (PubChem CID 159502773) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 1-butylpyrrolidine;1,4-dioxane.

Molecular Properties

Compound Name1-butylpyrrolidine;1,4-dioxane
PubChem CID159502773
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name1-butylpyrrolidine;1,4-dioxane
SMILESC1COCCO1.CCCCN1CCCC1
InChIInChI=1S/C8H17N.C4H8O2/c1-2-3-6-9-7-4-5-8-9;1-2-6-4-3-5-1/h2-8H2,1H3;1-4H2
InChIKeyLZPGTEHINNYZNF-UHFFFAOYSA-N
XLogP1.92
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butylpyrrolidine;1,4-dioxane?
The IUPAC name of 1-butylpyrrolidine;1,4-dioxane (CID 159502773) is 1-butylpyrrolidine;1,4-dioxane.
What is the SMILES notation for 1-butylpyrrolidine;1,4-dioxane?
The canonical SMILES for 1-butylpyrrolidine;1,4-dioxane is C1COCCO1.CCCCN1CCCC1.
What is the InChIKey of 1-butylpyrrolidine;1,4-dioxane?
The InChIKey is LZPGTEHINNYZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.C4H8O2/c1-2-3-6-9-7-4-5-8-9;1-2-6-4-3-5-1/h2-8H2,1H3;1-4H2.
What are the key properties of 1-butylpyrrolidine;1,4-dioxane?
1-butylpyrrolidine;1,4-dioxane has a molecular weight of 215.34 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyrrolidine;1,4-dioxane is sourced from PubChem (CID 159502773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).