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

C13H21N3O — CID 79974921

IUPACN-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccoc1)C1CN2CCN1CC2
InChIInChI=1S/C13H21N3O/c1-2-14-13(11-3-8-17-10-11)12-9-15-4-6-16(12)7-5-15/h3,8,10,12-14H,2,4-7,9H2,1H3
InChIKeyFXUHIUWKWOOLQE-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.93
Rot. Bonds4

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

N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine (PubChem CID 79974921) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine
PubChem CID79974921
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccoc1)C1CN2CCN1CC2
InChIInChI=1S/C13H21N3O/c1-2-14-13(11-3-8-17-10-11)12-9-15-4-6-16(12)7-5-15/h3,8,10,12-14H,2,4-7,9H2,1H3
InChIKeyFXUHIUWKWOOLQE-UHFFFAOYSA-N
XLogP0.93
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine?
The IUPAC name of N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine (CID 79974921) is N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine is CCNC(c1ccoc1)C1CN2CCN1CC2.
What is the InChIKey of N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine?
The InChIKey is FXUHIUWKWOOLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-14-13(11-3-8-17-10-11)12-9-15-4-6-16(12)7-5-15/h3,8,10,12-14H,2,4-7,9H2,1H3.
What are the key properties of N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine?
N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine has a molecular weight of 235.33 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine is sourced from PubChem (CID 79974921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).