1-tert-butyl-2-azabicyclo[2.1.1]hexane

C9H17N — CID 69164974

IUPAC1-tert-butyl-2-azabicyclo[2.1.1]hexane
SMILESCC(C)(C)C12CC(CN1)C2
InChIInChI=1S/C9H17N/c1-8(2,3)9-4-7(5-9)6-10-9/h7,10H,4-6H2,1-3H3
InChIKeyBUJNZHGAQSXUDI-UHFFFAOYSA-N
MW139.24 g/mol
LogP1.78
Rot. Bonds

About 1-tert-butyl-2-azabicyclo[2.1.1]hexane

1-tert-butyl-2-azabicyclo[2.1.1]hexane (PubChem CID 69164974) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 1-tert-butyl-2-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name1-tert-butyl-2-azabicyclo[2.1.1]hexane
PubChem CID69164974
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name1-tert-butyl-2-azabicyclo[2.1.1]hexane
SMILESCC(C)(C)C12CC(CN1)C2
InChIInChI=1S/C9H17N/c1-8(2,3)9-4-7(5-9)6-10-9/h7,10H,4-6H2,1-3H3
InChIKeyBUJNZHGAQSXUDI-UHFFFAOYSA-N
XLogP1.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-azabicyclo[2.1.1]hexane?
The IUPAC name of 1-tert-butyl-2-azabicyclo[2.1.1]hexane (CID 69164974) is 1-tert-butyl-2-azabicyclo[2.1.1]hexane.
What is the SMILES notation for 1-tert-butyl-2-azabicyclo[2.1.1]hexane?
The canonical SMILES for 1-tert-butyl-2-azabicyclo[2.1.1]hexane is CC(C)(C)C12CC(CN1)C2.
What is the InChIKey of 1-tert-butyl-2-azabicyclo[2.1.1]hexane?
The InChIKey is BUJNZHGAQSXUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-8(2,3)9-4-7(5-9)6-10-9/h7,10H,4-6H2,1-3H3.
What are the key properties of 1-tert-butyl-2-azabicyclo[2.1.1]hexane?
1-tert-butyl-2-azabicyclo[2.1.1]hexane has a molecular weight of 139.24 g/mol, XLogP of 1.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 69164974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).