2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane

C12H16N2 — CID 4152786

IUPAC2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCc1ccccc1N1CC2CC1CN2
InChIInChI=1S/C12H16N2/c1-9-4-2-3-5-12(9)14-8-10-6-11(14)7-13-10/h2-5,10-11,13H,6-8H2,1H3
InChIKeyJHXQWMSANKXJCW-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.55
Rot. Bonds1

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

2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 4152786) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID4152786
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCc1ccccc1N1CC2CC1CN2
InChIInChI=1S/C12H16N2/c1-9-4-2-3-5-12(9)14-8-10-6-11(14)7-13-10/h2-5,10-11,13H,6-8H2,1H3
InChIKeyJHXQWMSANKXJCW-UHFFFAOYSA-N
XLogP1.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane (CID 4152786) is 2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane is Cc1ccccc1N1CC2CC1CN2.
What is the InChIKey of 2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is JHXQWMSANKXJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-9-4-2-3-5-12(9)14-8-10-6-11(14)7-13-10/h2-5,10-11,13H,6-8H2,1H3.
What are the key properties of 2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane?
2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 188.27 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 4152786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).