2-(2-pyridin-4-ylethyl)azepane

C13H20N2 — CID 104703875

IUPAC2-(2-pyridin-4-ylethyl)azepane
SMILESc1cc(CCC2CCCCCN2)ccn1
InChIInChI=1S/C13H20N2/c1-2-4-13(15-9-3-1)6-5-12-7-10-14-11-8-12/h7-8,10-11,13,15H,1-6,9H2
InChIKeyQCGWIMXBVCBQBM-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.55
Rot. Bonds3

About 2-(2-pyridin-4-ylethyl)azepane

2-(2-pyridin-4-ylethyl)azepane (PubChem CID 104703875) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 2-(2-pyridin-4-ylethyl)azepane.

Molecular Properties

Compound Name2-(2-pyridin-4-ylethyl)azepane
PubChem CID104703875
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name2-(2-pyridin-4-ylethyl)azepane
SMILESc1cc(CCC2CCCCCN2)ccn1
InChIInChI=1S/C13H20N2/c1-2-4-13(15-9-3-1)6-5-12-7-10-14-11-8-12/h7-8,10-11,13,15H,1-6,9H2
InChIKeyQCGWIMXBVCBQBM-UHFFFAOYSA-N
XLogP2.55
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-4-ylethyl)azepane?
The IUPAC name of 2-(2-pyridin-4-ylethyl)azepane (CID 104703875) is 2-(2-pyridin-4-ylethyl)azepane.
What is the SMILES notation for 2-(2-pyridin-4-ylethyl)azepane?
The canonical SMILES for 2-(2-pyridin-4-ylethyl)azepane is c1cc(CCC2CCCCCN2)ccn1.
What is the InChIKey of 2-(2-pyridin-4-ylethyl)azepane?
The InChIKey is QCGWIMXBVCBQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-2-4-13(15-9-3-1)6-5-12-7-10-14-11-8-12/h7-8,10-11,13,15H,1-6,9H2.
What are the key properties of 2-(2-pyridin-4-ylethyl)azepane?
2-(2-pyridin-4-ylethyl)azepane has a molecular weight of 204.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-4-ylethyl)azepane is sourced from PubChem (CID 104703875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).