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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(furan-3-yl)-N-(furan-3-ylmethyl)methanamine
CID 115607346
1-(1-ethylpyrrolidin-3-yl)-N-(furan-3-ylmethyl)methanamine
CID 63001258
2-(azetidin-3-yl)-N-(furan-3-ylmethyl)ethanamine
CID 116680458
N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 3156818
1-(4,4-dimethylcyclohexyl)-N-(furan-3-ylmethyl)methanamine
CID 115774680
N-(furan-3-ylmethyl)-1-(1H-pyrrol-3-yl)methanamine
CID 115686118
N-(furan-3-ylmethyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)methanamine
CID 115626065
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(furan-3-ylmethyl)methanamine
CID 63204459
1-(1,4-dithian-2-yl)-N-(furan-3-ylmethyl)methanamine
CID 115696098
N-(furan-3-ylmethyl)-1-(oxan-3-yl)methanamine
CID 63001698
2-(3,4-dimethylpyrrolidin-1-yl)-N-(furan-3-ylmethyl)ethanamine
CID 79183774
2-(1,4-dimethylpiperazin-2-yl)-N-(furan-3-ylmethyl)acetamide
CID 91829648

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).