4-methoxy-4-(pyrrolidin-1-ylmethyl)azepane

C12H24N2O — CID 84679270

IUPAC4-methoxy-4-(pyrrolidin-1-ylmethyl)azepane
SMILESCOC1(CN2CCCC2)CCCNCC1
InChIInChI=1S/C12H24N2O/c1-15-12(5-4-7-13-8-6-12)11-14-9-2-3-10-14/h13H,2-11H2,1H3
InChIKeyOUSGBIWOJSERBT-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.24
Rot. Bonds3

About 4-methoxy-4-(pyrrolidin-1-ylmethyl)azepane

4-methoxy-4-(pyrrolidin-1-ylmethyl)azepane (PubChem CID 84679270) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 4-methoxy-4-(pyrrolidin-1-ylmethyl)azepane.

Molecular Properties

Compound Name4-methoxy-4-(pyrrolidin-1-ylmethyl)azepane
PubChem CID84679270
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name4-methoxy-4-(pyrrolidin-1-ylmethyl)azepane
SMILESCOC1(CN2CCCC2)CCCNCC1
InChIInChI=1S/C12H24N2O/c1-15-12(5-4-7-13-8-6-12)11-14-9-2-3-10-14/h13H,2-11H2,1H3
InChIKeyOUSGBIWOJSERBT-UHFFFAOYSA-N
XLogP1.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-(pyrrolidin-1-ylmethyl)azepane?
The IUPAC name of 4-methoxy-4-(pyrrolidin-1-ylmethyl)azepane (CID 84679270) is 4-methoxy-4-(pyrrolidin-1-ylmethyl)azepane.
What is the SMILES notation for 4-methoxy-4-(pyrrolidin-1-ylmethyl)azepane?
The canonical SMILES for 4-methoxy-4-(pyrrolidin-1-ylmethyl)azepane is COC1(CN2CCCC2)CCCNCC1.
What is the InChIKey of 4-methoxy-4-(pyrrolidin-1-ylmethyl)azepane?
The InChIKey is OUSGBIWOJSERBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-15-12(5-4-7-13-8-6-12)11-14-9-2-3-10-14/h13H,2-11H2,1H3.
What are the key properties of 4-methoxy-4-(pyrrolidin-1-ylmethyl)azepane?
4-methoxy-4-(pyrrolidin-1-ylmethyl)azepane has a molecular weight of 212.34 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-(pyrrolidin-1-ylmethyl)azepane is sourced from PubChem (CID 84679270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).