1-ethyl-2-azabicyclo[2.1.1]hexane

C7H13N — CID 117272742

IUPAC1-ethyl-2-azabicyclo[2.1.1]hexane
SMILESCCC12CC(CN1)C2
InChIInChI=1S/C7H13N/c1-2-7-3-6(4-7)5-8-7/h6,8H,2-5H2,1H3
InChIKeyPLQYESMGPNVLKO-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.15
Rot. Bonds1

About 1-ethyl-2-azabicyclo[2.1.1]hexane

1-ethyl-2-azabicyclo[2.1.1]hexane (PubChem CID 117272742) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 1-ethyl-2-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name1-ethyl-2-azabicyclo[2.1.1]hexane
PubChem CID117272742
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name1-ethyl-2-azabicyclo[2.1.1]hexane
SMILESCCC12CC(CN1)C2
InChIInChI=1S/C7H13N/c1-2-7-3-6(4-7)5-8-7/h6,8H,2-5H2,1H3
InChIKeyPLQYESMGPNVLKO-UHFFFAOYSA-N
XLogP1.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-azabicyclo[2.1.1]hexane?
The IUPAC name of 1-ethyl-2-azabicyclo[2.1.1]hexane (CID 117272742) is 1-ethyl-2-azabicyclo[2.1.1]hexane.
What is the SMILES notation for 1-ethyl-2-azabicyclo[2.1.1]hexane?
The canonical SMILES for 1-ethyl-2-azabicyclo[2.1.1]hexane is CCC12CC(CN1)C2.
What is the InChIKey of 1-ethyl-2-azabicyclo[2.1.1]hexane?
The InChIKey is PLQYESMGPNVLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-2-7-3-6(4-7)5-8-7/h6,8H,2-5H2,1H3.
What are the key properties of 1-ethyl-2-azabicyclo[2.1.1]hexane?
1-ethyl-2-azabicyclo[2.1.1]hexane has a molecular weight of 111.19 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 117272742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).