4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane

C11H17N — CID 176599508

IUPAC4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane
SMILESCC(C)C#CC12CCN(CC1)C2
InChIInChI=1S/C11H17N/c1-10(2)3-4-11-5-7-12(9-11)8-6-11/h10H,5-9H2,1-2H3
InChIKeyQHEVMLYXVSQISD-UHFFFAOYSA-N
MW163.26 g/mol
LogP1.74
Rot. Bonds

About 4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane

4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane (PubChem CID 176599508) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane
PubChem CID176599508
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane
SMILESCC(C)C#CC12CCN(CC1)C2
InChIInChI=1S/C11H17N/c1-10(2)3-4-11-5-7-12(9-11)8-6-11/h10H,5-9H2,1-2H3
InChIKeyQHEVMLYXVSQISD-UHFFFAOYSA-N
XLogP1.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 51.74
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 4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane?
The IUPAC name of 4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane (CID 176599508) is 4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane?
The canonical SMILES for 4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane is CC(C)C#CC12CCN(CC1)C2.
What is the InChIKey of 4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane?
The InChIKey is QHEVMLYXVSQISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-10(2)3-4-11-5-7-12(9-11)8-6-11/h10H,5-9H2,1-2H3.
What are the key properties of 4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane?
4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane has a molecular weight of 163.26 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 176599508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).