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

C11H20N2 — CID 54333430

IUPAC2-(3,6-dihydro-2H-pyridin-1-yl)azepane
SMILESC1=CCN(C2CCCCCN2)CC1
InChIInChI=1S/C11H20N2/c1-3-7-11(12-8-4-1)13-9-5-2-6-10-13/h2,5,11-12H,1,3-4,6-10H2
InChIKeySZXWVLMWPUMTOH-UHFFFAOYSA-N
MW180.30 g/mol
LogP1.74
Rot. Bonds1

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

2-(3,6-dihydro-2H-pyridin-1-yl)azepane (PubChem CID 54333430) has the molecular formula C11H20N2 and a molecular weight of 180.30 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyridin-1-yl)azepane.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyridin-1-yl)azepane
PubChem CID54333430
Molecular FormulaC11H20N2
Molecular Weight180.30 g/mol
Exact Mass180.16
IUPAC Name2-(3,6-dihydro-2H-pyridin-1-yl)azepane
SMILESC1=CCN(C2CCCCCN2)CC1
InChIInChI=1S/C11H20N2/c1-3-7-11(12-8-4-1)13-9-5-2-6-10-13/h2,5,11-12H,1,3-4,6-10H2
InChIKeySZXWVLMWPUMTOH-UHFFFAOYSA-N
XLogP1.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyridin-1-yl)azepane?
The IUPAC name of 2-(3,6-dihydro-2H-pyridin-1-yl)azepane (CID 54333430) is 2-(3,6-dihydro-2H-pyridin-1-yl)azepane.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyridin-1-yl)azepane?
The canonical SMILES for 2-(3,6-dihydro-2H-pyridin-1-yl)azepane is C1=CCN(C2CCCCCN2)CC1.
What is the InChIKey of 2-(3,6-dihydro-2H-pyridin-1-yl)azepane?
The InChIKey is SZXWVLMWPUMTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-3-7-11(12-8-4-1)13-9-5-2-6-10-13/h2,5,11-12H,1,3-4,6-10H2.
What are the key properties of 2-(3,6-dihydro-2H-pyridin-1-yl)azepane?
2-(3,6-dihydro-2H-pyridin-1-yl)azepane has a molecular weight of 180.30 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyridin-1-yl)azepane is sourced from PubChem (CID 54333430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).