2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane

C11H13ClN2 — CID 3488427

IUPAC2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESClc1ccc(N2CC3CC2CN3)cc1
InChIInChI=1S/C11H13ClN2/c12-8-1-3-10(4-2-8)14-7-9-5-11(14)6-13-9/h1-4,9,11,13H,5-7H2
InChIKeyXAUFGRBPRFQPRU-UHFFFAOYSA-N
MW208.69 g/mol
LogP1.89
Rot. Bonds1

About 2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane

2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 3488427) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID3488427
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESClc1ccc(N2CC3CC2CN3)cc1
InChIInChI=1S/C11H13ClN2/c12-8-1-3-10(4-2-8)14-7-9-5-11(14)6-13-9/h1-4,9,11,13H,5-7H2
InChIKeyXAUFGRBPRFQPRU-UHFFFAOYSA-N
XLogP1.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane (CID 3488427) is 2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane is Clc1ccc(N2CC3CC2CN3)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is XAUFGRBPRFQPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2/c12-8-1-3-10(4-2-8)14-7-9-5-11(14)6-13-9/h1-4,9,11,13H,5-7H2.
What are the key properties of 2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane?
2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 208.69 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 3488427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).