1-(4-methoxyphenyl)-5-azabicyclo[2.1.1]hexane

C12H15NO — CID 115059491

IUPAC1-(4-methoxyphenyl)-5-azabicyclo[2.1.1]hexane
SMILESCOc1ccc(C23CCC(C2)N3)cc1
InChIInChI=1S/C12H15NO/c1-14-11-4-2-9(3-5-11)12-7-6-10(8-12)13-12/h2-5,10,13H,6-8H2,1H3
InChIKeyBCDDHLMZSLODKM-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.05
Rot. Bonds2

About 1-(4-methoxyphenyl)-5-azabicyclo[2.1.1]hexane

1-(4-methoxyphenyl)-5-azabicyclo[2.1.1]hexane (PubChem CID 115059491) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-azabicyclo[2.1.1]hexane
PubChem CID115059491
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-(4-methoxyphenyl)-5-azabicyclo[2.1.1]hexane
SMILESCOc1ccc(C23CCC(C2)N3)cc1
InChIInChI=1S/C12H15NO/c1-14-11-4-2-9(3-5-11)12-7-6-10(8-12)13-12/h2-5,10,13H,6-8H2,1H3
InChIKeyBCDDHLMZSLODKM-UHFFFAOYSA-N
XLogP2.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-azabicyclo[2.1.1]hexane?
The IUPAC name of 1-(4-methoxyphenyl)-5-azabicyclo[2.1.1]hexane (CID 115059491) is 1-(4-methoxyphenyl)-5-azabicyclo[2.1.1]hexane.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-azabicyclo[2.1.1]hexane?
The canonical SMILES for 1-(4-methoxyphenyl)-5-azabicyclo[2.1.1]hexane is COc1ccc(C23CCC(C2)N3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-azabicyclo[2.1.1]hexane?
The InChIKey is BCDDHLMZSLODKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-14-11-4-2-9(3-5-11)12-7-6-10(8-12)13-12/h2-5,10,13H,6-8H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-5-azabicyclo[2.1.1]hexane?
1-(4-methoxyphenyl)-5-azabicyclo[2.1.1]hexane has a molecular weight of 189.26 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 115059491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).