2-benzyl-2,5-diazabicyclo[2.2.1]heptane

C12H16N2 — CID 562932

IUPAC2-benzyl-2,5-diazabicyclo[2.2.1]heptane
SMILESc1ccc(CN2CC3CC2CN3)cc1
InChIInChI=1S/C12H16N2/c1-2-4-10(5-3-1)8-14-9-11-6-12(14)7-13-11/h1-5,11-13H,6-9H2
InChIKeyJPRFUVVWNBBEDI-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.23
Rot. Bonds2

About 2-benzyl-2,5-diazabicyclo[2.2.1]heptane

2-benzyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 562932) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-benzyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-benzyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID562932
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-benzyl-2,5-diazabicyclo[2.2.1]heptane
SMILESc1ccc(CN2CC3CC2CN3)cc1
InChIInChI=1S/C12H16N2/c1-2-4-10(5-3-1)8-14-9-11-6-12(14)7-13-11/h1-5,11-13H,6-9H2
InChIKeyJPRFUVVWNBBEDI-UHFFFAOYSA-N
XLogP1.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-benzyl-2,5-diazabicyclo[2.2.1]heptane (CID 562932) is 2-benzyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-benzyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-benzyl-2,5-diazabicyclo[2.2.1]heptane is c1ccc(CN2CC3CC2CN3)cc1.
What is the InChIKey of 2-benzyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is JPRFUVVWNBBEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-4-10(5-3-1)8-14-9-11-6-12(14)7-13-11/h1-5,11-13H,6-9H2.
What are the key properties of 2-benzyl-2,5-diazabicyclo[2.2.1]heptane?
2-benzyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 188.27 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 562932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).