1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-(furan-3-ylmethyl)methanamine

C12H19N3O — CID 115750546

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-(furan-3-ylmethyl)methanamine
SMILESc1cc(CNCC2CN3CCN2CC3)co1
InChIInChI=1S/C12H19N3O/c1-6-16-10-11(1)7-13-8-12-9-14-2-4-15(12)5-3-14/h1,6,10,12-13H,2-5,7-9H2
InChIKeyZELUDSDWQSFRBR-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.37
Rot. Bonds4

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-(furan-3-ylmethyl)methanamine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-(furan-3-ylmethyl)methanamine (PubChem CID 115750546) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-(furan-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-(furan-3-ylmethyl)methanamine
PubChem CID115750546
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-(furan-3-ylmethyl)methanamine
SMILESc1cc(CNCC2CN3CCN2CC3)co1
InChIInChI=1S/C12H19N3O/c1-6-16-10-11(1)7-13-8-12-9-14-2-4-15(12)5-3-14/h1,6,10,12-13H,2-5,7-9H2
InChIKeyZELUDSDWQSFRBR-UHFFFAOYSA-N
XLogP0.37
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-(furan-3-ylmethyl)methanamine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-(furan-3-ylmethyl)methanamine (CID 115750546) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-(furan-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-(furan-3-ylmethyl)methanamine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-(furan-3-ylmethyl)methanamine is c1cc(CNCC2CN3CCN2CC3)co1.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-(furan-3-ylmethyl)methanamine?
The InChIKey is ZELUDSDWQSFRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-6-16-10-11(1)7-13-8-12-9-14-2-4-15(12)5-3-14/h1,6,10,12-13H,2-5,7-9H2.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-(furan-3-ylmethyl)methanamine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-(furan-3-ylmethyl)methanamine has a molecular weight of 221.30 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-(furan-3-ylmethyl)methanamine is sourced from PubChem (CID 115750546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).