1-(2,2-dimethyl-3H-pyridin-4-yl)azepane

C13H22N2 — CID 172732301

IUPAC1-(2,2-dimethyl-3H-pyridin-4-yl)azepane
SMILESCC1(C)CC(N2CCCCCC2)=CC=N1
InChIInChI=1S/C13H22N2/c1-13(2)11-12(7-8-14-13)15-9-5-3-4-6-10-15/h7-8H,3-6,9-11H2,1-2H3
InChIKeyHYPJMFIAGUDHKE-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.00
Rot. Bonds1

About 1-(2,2-dimethyl-3H-pyridin-4-yl)azepane

1-(2,2-dimethyl-3H-pyridin-4-yl)azepane (PubChem CID 172732301) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3H-pyridin-4-yl)azepane.

Molecular Properties

Compound Name1-(2,2-dimethyl-3H-pyridin-4-yl)azepane
PubChem CID172732301
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name1-(2,2-dimethyl-3H-pyridin-4-yl)azepane
SMILESCC1(C)CC(N2CCCCCC2)=CC=N1
InChIInChI=1S/C13H22N2/c1-13(2)11-12(7-8-14-13)15-9-5-3-4-6-10-15/h7-8H,3-6,9-11H2,1-2H3
InChIKeyHYPJMFIAGUDHKE-UHFFFAOYSA-N
XLogP3.00
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3H-pyridin-4-yl)azepane?
The IUPAC name of 1-(2,2-dimethyl-3H-pyridin-4-yl)azepane (CID 172732301) is 1-(2,2-dimethyl-3H-pyridin-4-yl)azepane.
What is the SMILES notation for 1-(2,2-dimethyl-3H-pyridin-4-yl)azepane?
The canonical SMILES for 1-(2,2-dimethyl-3H-pyridin-4-yl)azepane is CC1(C)CC(N2CCCCCC2)=CC=N1.
What is the InChIKey of 1-(2,2-dimethyl-3H-pyridin-4-yl)azepane?
The InChIKey is HYPJMFIAGUDHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-13(2)11-12(7-8-14-13)15-9-5-3-4-6-10-15/h7-8H,3-6,9-11H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-3H-pyridin-4-yl)azepane?
1-(2,2-dimethyl-3H-pyridin-4-yl)azepane has a molecular weight of 206.33 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3H-pyridin-4-yl)azepane is sourced from PubChem (CID 172732301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).