2-(pyrrolidin-1-ylmethyl)azepane

C11H22N2 — CID 4715187

IUPAC2-(pyrrolidin-1-ylmethyl)azepane
SMILESC1CCNC(CN2CCCC2)CC1
InChIInChI=1S/C11H22N2/c1-2-6-11(12-7-3-1)10-13-8-4-5-9-13/h11-12H,1-10H2
InChIKeyYEXUCOYOBRVUEU-UHFFFAOYSA-N
MW182.31 g/mol
LogP1.61
Rot. Bonds2

About 2-(pyrrolidin-1-ylmethyl)azepane

2-(pyrrolidin-1-ylmethyl)azepane (PubChem CID 4715187) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)azepane.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethyl)azepane
PubChem CID4715187
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name2-(pyrrolidin-1-ylmethyl)azepane
SMILESC1CCNC(CN2CCCC2)CC1
InChIInChI=1S/C11H22N2/c1-2-6-11(12-7-3-1)10-13-8-4-5-9-13/h11-12H,1-10H2
InChIKeyYEXUCOYOBRVUEU-UHFFFAOYSA-N
XLogP1.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethyl)azepane?
The IUPAC name of 2-(pyrrolidin-1-ylmethyl)azepane (CID 4715187) is 2-(pyrrolidin-1-ylmethyl)azepane.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)azepane?
The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)azepane is C1CCNC(CN2CCCC2)CC1.
What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)azepane?
The InChIKey is YEXUCOYOBRVUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-2-6-11(12-7-3-1)10-13-8-4-5-9-13/h11-12H,1-10H2.
What are the key properties of 2-(pyrrolidin-1-ylmethyl)azepane?
2-(pyrrolidin-1-ylmethyl)azepane has a molecular weight of 182.31 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ylmethyl)azepane is sourced from PubChem (CID 4715187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).