6-phenyl-3,6-diazabicyclo[3.1.1]heptane

C11H14N2 — CID 134243168

IUPAC6-phenyl-3,6-diazabicyclo[3.1.1]heptane
SMILESc1ccc(N2C3CNCC2C3)cc1
InChIInChI=1S/C11H14N2/c1-2-4-9(5-3-1)13-10-6-11(13)8-12-7-10/h1-5,10-12H,6-8H2
InChIKeyXGXGKJIXMUWJPQ-UHFFFAOYSA-N
MW174.25 g/mol
LogP1.24
Rot. Bonds1

About 6-phenyl-3,6-diazabicyclo[3.1.1]heptane

6-phenyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 134243168) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 6-phenyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-phenyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID134243168
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name6-phenyl-3,6-diazabicyclo[3.1.1]heptane
SMILESc1ccc(N2C3CNCC2C3)cc1
InChIInChI=1S/C11H14N2/c1-2-4-9(5-3-1)13-10-6-11(13)8-12-7-10/h1-5,10-12H,6-8H2
InChIKeyXGXGKJIXMUWJPQ-UHFFFAOYSA-N
XLogP1.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-phenyl-3,6-diazabicyclo[3.1.1]heptane (CID 134243168) is 6-phenyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-phenyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-phenyl-3,6-diazabicyclo[3.1.1]heptane is c1ccc(N2C3CNCC2C3)cc1.
What is the InChIKey of 6-phenyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is XGXGKJIXMUWJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-2-4-9(5-3-1)13-10-6-11(13)8-12-7-10/h1-5,10-12H,6-8H2.
What are the key properties of 6-phenyl-3,6-diazabicyclo[3.1.1]heptane?
6-phenyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 174.25 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 134243168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).