3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane

C15H24N2O — CID 115313815

IUPAC3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1cc(C(C)N2CCC3CCC(C2)N3)c(C)o1
InChIInChI=1S/C15H24N2O/c1-10-8-15(12(3)18-10)11(2)17-7-6-13-4-5-14(9-17)16-13/h8,11,13-14,16H,4-7,9H2,1-3H3
InChIKeyWKCQWAFEWWMXIG-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.78
Rot. Bonds2

About 3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane

3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 115313815) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID115313815
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1cc(C(C)N2CCC3CCC(C2)N3)c(C)o1
InChIInChI=1S/C15H24N2O/c1-10-8-15(12(3)18-10)11(2)17-7-6-13-4-5-14(9-17)16-13/h8,11,13-14,16H,4-7,9H2,1-3H3
InChIKeyWKCQWAFEWWMXIG-UHFFFAOYSA-N
XLogP2.78
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane (CID 115313815) is 3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane is Cc1cc(C(C)N2CCC3CCC(C2)N3)c(C)o1.
What is the InChIKey of 3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is WKCQWAFEWWMXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-10-8-15(12(3)18-10)11(2)17-7-6-13-4-5-14(9-17)16-13/h8,11,13-14,16H,4-7,9H2,1-3H3.
What are the key properties of 3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 248.37 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethylfuran-3-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 115313815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).