1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine

C12H25N3 — CID 79973669

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine
SMILESCCCC(NCC)C1CN2CCN1CC2
InChIInChI=1S/C12H25N3/c1-3-5-11(13-4-2)12-10-14-6-8-15(12)9-7-14/h11-13H,3-10H2,1-2H3
InChIKeyLGVNDJNHDWOBDC-UHFFFAOYSA-N
MW211.35 g/mol
LogP0.76
Rot. Bonds5

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine (PubChem CID 79973669) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine
PubChem CID79973669
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine
SMILESCCCC(NCC)C1CN2CCN1CC2
InChIInChI=1S/C12H25N3/c1-3-5-11(13-4-2)12-10-14-6-8-15(12)9-7-14/h11-13H,3-10H2,1-2H3
InChIKeyLGVNDJNHDWOBDC-UHFFFAOYSA-N
XLogP0.76
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine 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-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylnonan-1-amine
CID 79973836
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5-methylhexan-1-amine
CID 83162240
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(4-methylphenyl)ethanamine
CID 79974431
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 79974773
2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylethanamine
CID 79974007
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,3-dichlorophenyl)-N-ethylethanamine
CID 107308876
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)pentylhydrazine
CID 105249829
N-[1,4-diazabicyclo[2.2.2]octan-2-yl-(4-methylcyclohexyl)methyl]ethanamine
CID 79974264
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)butan-1-amine
CID 79969201
N-[1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethyl]propan-1-amine
CID 79974093
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-methylpentan-1-ol
CID 107892993
N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine
CID 79974921

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine (CID 79973669) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine is CCCC(NCC)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine?
The InChIKey is LGVNDJNHDWOBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c1-3-5-11(13-4-2)12-10-14-6-8-15(12)9-7-14/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine has a molecular weight of 211.35 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethylbutan-1-amine is sourced from PubChem (CID 79973669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).