1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)azepane

C12H22N2 — CID 121015097

IUPAC1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)azepane
SMILESCN1CC=C(N2CCCCCC2)CC1
InChIInChI=1S/C12H22N2/c1-13-10-6-12(7-11-13)14-8-4-2-3-5-9-14/h6H,2-5,7-11H2,1H3
InChIKeyFBKLGJIZTIDGIA-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.08
Rot. Bonds1

About 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)azepane

1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)azepane (PubChem CID 121015097) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)azepane.

Molecular Properties

Compound Name1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)azepane
PubChem CID121015097
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)azepane
SMILESCN1CC=C(N2CCCCCC2)CC1
InChIInChI=1S/C12H22N2/c1-13-10-6-12(7-11-13)14-8-4-2-3-5-9-14/h6H,2-5,7-11H2,1H3
InChIKeyFBKLGJIZTIDGIA-UHFFFAOYSA-N
XLogP2.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)azepane?
The IUPAC name of 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)azepane (CID 121015097) is 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)azepane.
What is the SMILES notation for 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)azepane?
The canonical SMILES for 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)azepane is CN1CC=C(N2CCCCCC2)CC1.
What is the InChIKey of 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)azepane?
The InChIKey is FBKLGJIZTIDGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-13-10-6-12(7-11-13)14-8-4-2-3-5-9-14/h6H,2-5,7-11H2,1H3.
What are the key properties of 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)azepane?
1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)azepane has a molecular weight of 194.32 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)azepane is sourced from PubChem (CID 121015097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).