1-(piperidin-3-ylmethyl)azepane

C12H24N2 — CID 16768018

IUPAC1-(piperidin-3-ylmethyl)azepane
SMILESC1CCCN(CC2CCCNC2)CC1
InChIInChI=1S/C12H24N2/c1-2-4-9-14(8-3-1)11-12-6-5-7-13-10-12/h12-13H,1-11H2
InChIKeyPRSTVIHCTITYJE-UHFFFAOYSA-N
MW196.34 g/mol
LogP1.86
Rot. Bonds2

About 1-(piperidin-3-ylmethyl)azepane

1-(piperidin-3-ylmethyl)azepane (PubChem CID 16768018) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 1-(piperidin-3-ylmethyl)azepane.

Molecular Properties

Compound Name1-(piperidin-3-ylmethyl)azepane
PubChem CID16768018
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name1-(piperidin-3-ylmethyl)azepane
SMILESC1CCCN(CC2CCCNC2)CC1
InChIInChI=1S/C12H24N2/c1-2-4-9-14(8-3-1)11-12-6-5-7-13-10-12/h12-13H,1-11H2
InChIKeyPRSTVIHCTITYJE-UHFFFAOYSA-N
XLogP1.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-3-ylmethyl)azepane?
The IUPAC name of 1-(piperidin-3-ylmethyl)azepane (CID 16768018) is 1-(piperidin-3-ylmethyl)azepane.
What is the SMILES notation for 1-(piperidin-3-ylmethyl)azepane?
The canonical SMILES for 1-(piperidin-3-ylmethyl)azepane is C1CCCN(CC2CCCNC2)CC1.
What is the InChIKey of 1-(piperidin-3-ylmethyl)azepane?
The InChIKey is PRSTVIHCTITYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-2-4-9-14(8-3-1)11-12-6-5-7-13-10-12/h12-13H,1-11H2.
What are the key properties of 1-(piperidin-3-ylmethyl)azepane?
1-(piperidin-3-ylmethyl)azepane has a molecular weight of 196.34 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-3-ylmethyl)azepane is sourced from PubChem (CID 16768018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).