6-(3,3-dimethylbut-1-ynyl)-3-methyl-3-azabicyclo[3.1.0]hexane

C12H19N — CID 118901732

IUPAC6-(3,3-dimethylbut-1-ynyl)-3-methyl-3-azabicyclo[3.1.0]hexane
SMILESCN1CC2C(C#CC(C)(C)C)C2C1
InChIInChI=1S/C12H19N/c1-12(2,3)6-5-9-10-7-13(4)8-11(9)10/h9-11H,7-8H2,1-4H3
InChIKeyLCURXAKZGHJTGS-UHFFFAOYSA-N
MW177.29 g/mol
LogP1.84
Rot. Bonds

About 6-(3,3-dimethylbut-1-ynyl)-3-methyl-3-azabicyclo[3.1.0]hexane

6-(3,3-dimethylbut-1-ynyl)-3-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 118901732) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 6-(3,3-dimethylbut-1-ynyl)-3-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name6-(3,3-dimethylbut-1-ynyl)-3-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID118901732
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name6-(3,3-dimethylbut-1-ynyl)-3-methyl-3-azabicyclo[3.1.0]hexane
SMILESCN1CC2C(C#CC(C)(C)C)C2C1
InChIInChI=1S/C12H19N/c1-12(2,3)6-5-9-10-7-13(4)8-11(9)10/h9-11H,7-8H2,1-4H3
InChIKeyLCURXAKZGHJTGS-UHFFFAOYSA-N
XLogP1.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbut-1-ynyl)-3-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 6-(3,3-dimethylbut-1-ynyl)-3-methyl-3-azabicyclo[3.1.0]hexane (CID 118901732) is 6-(3,3-dimethylbut-1-ynyl)-3-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 6-(3,3-dimethylbut-1-ynyl)-3-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 6-(3,3-dimethylbut-1-ynyl)-3-methyl-3-azabicyclo[3.1.0]hexane is CN1CC2C(C#CC(C)(C)C)C2C1.
What is the InChIKey of 6-(3,3-dimethylbut-1-ynyl)-3-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is LCURXAKZGHJTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-12(2,3)6-5-9-10-7-13(4)8-11(9)10/h9-11H,7-8H2,1-4H3.
What are the key properties of 6-(3,3-dimethylbut-1-ynyl)-3-methyl-3-azabicyclo[3.1.0]hexane?
6-(3,3-dimethylbut-1-ynyl)-3-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 177.29 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbut-1-ynyl)-3-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 118901732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).