1-(2-methylphenyl)-5-azabicyclo[2.1.1]hexane

C12H15N — CID 115059472

IUPAC1-(2-methylphenyl)-5-azabicyclo[2.1.1]hexane
SMILESCc1ccccc1C12CCC(C1)N2
InChIInChI=1S/C12H15N/c1-9-4-2-3-5-11(9)12-7-6-10(8-12)13-12/h2-5,10,13H,6-8H2,1H3
InChIKeyIBXNOYGACFYRGU-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.35
Rot. Bonds1

About 1-(2-methylphenyl)-5-azabicyclo[2.1.1]hexane

1-(2-methylphenyl)-5-azabicyclo[2.1.1]hexane (PubChem CID 115059472) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 1-(2-methylphenyl)-5-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name1-(2-methylphenyl)-5-azabicyclo[2.1.1]hexane
PubChem CID115059472
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name1-(2-methylphenyl)-5-azabicyclo[2.1.1]hexane
SMILESCc1ccccc1C12CCC(C1)N2
InChIInChI=1S/C12H15N/c1-9-4-2-3-5-11(9)12-7-6-10(8-12)13-12/h2-5,10,13H,6-8H2,1H3
InChIKeyIBXNOYGACFYRGU-UHFFFAOYSA-N
XLogP2.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-5-azabicyclo[2.1.1]hexane?
The IUPAC name of 1-(2-methylphenyl)-5-azabicyclo[2.1.1]hexane (CID 115059472) is 1-(2-methylphenyl)-5-azabicyclo[2.1.1]hexane.
What is the SMILES notation for 1-(2-methylphenyl)-5-azabicyclo[2.1.1]hexane?
The canonical SMILES for 1-(2-methylphenyl)-5-azabicyclo[2.1.1]hexane is Cc1ccccc1C12CCC(C1)N2.
What is the InChIKey of 1-(2-methylphenyl)-5-azabicyclo[2.1.1]hexane?
The InChIKey is IBXNOYGACFYRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-9-4-2-3-5-11(9)12-7-6-10(8-12)13-12/h2-5,10,13H,6-8H2,1H3.
What are the key properties of 1-(2-methylphenyl)-5-azabicyclo[2.1.1]hexane?
1-(2-methylphenyl)-5-azabicyclo[2.1.1]hexane has a molecular weight of 173.26 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-5-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 115059472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).