4-pyridin-3-ylazepane

C11H16N2 — CID 83262248

IUPAC4-pyridin-3-ylazepane
SMILESc1cncc(C2CCCNCC2)c1
InChIInChI=1S/C11H16N2/c1-3-10(5-8-12-6-1)11-4-2-7-13-9-11/h2,4,7,9-10,12H,1,3,5-6,8H2
InChIKeyLJHLPAKBYCEVMT-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.94
Rot. Bonds1

About 4-pyridin-3-ylazepane

4-pyridin-3-ylazepane (PubChem CID 83262248) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-pyridin-3-ylazepane.

Molecular Properties

Compound Name4-pyridin-3-ylazepane
PubChem CID83262248
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name4-pyridin-3-ylazepane
SMILESc1cncc(C2CCCNCC2)c1
InChIInChI=1S/C11H16N2/c1-3-10(5-8-12-6-1)11-4-2-7-13-9-11/h2,4,7,9-10,12H,1,3,5-6,8H2
InChIKeyLJHLPAKBYCEVMT-UHFFFAOYSA-N
XLogP1.94
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-ylazepane?
The IUPAC name of 4-pyridin-3-ylazepane (CID 83262248) is 4-pyridin-3-ylazepane.
What is the SMILES notation for 4-pyridin-3-ylazepane?
The canonical SMILES for 4-pyridin-3-ylazepane is c1cncc(C2CCCNCC2)c1.
What is the InChIKey of 4-pyridin-3-ylazepane?
The InChIKey is LJHLPAKBYCEVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-3-10(5-8-12-6-1)11-4-2-7-13-9-11/h2,4,7,9-10,12H,1,3,5-6,8H2.
What are the key properties of 4-pyridin-3-ylazepane?
4-pyridin-3-ylazepane has a molecular weight of 176.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-ylazepane is sourced from PubChem (CID 83262248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).