1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-thiophen-2-ylpropan-1-amine

C13H21N3S — CID 79969930

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-thiophen-2-ylpropan-1-amine
SMILESNC(CCc1cccs1)C1CN2CCN1CC2
InChIInChI=1S/C13H21N3S/c14-12(4-3-11-2-1-9-17-11)13-10-15-5-7-16(13)8-6-15/h1-2,9,12-13H,3-8,10,14H2
InChIKeyGYCZMYAGTOOZOF-UHFFFAOYSA-N
MW251.40 g/mol
LogP1.01
Rot. Bonds4

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-thiophen-2-ylpropan-1-amine

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-thiophen-2-ylpropan-1-amine (PubChem CID 79969930) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-thiophen-2-ylpropan-1-amine
PubChem CID79969930
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-thiophen-2-ylpropan-1-amine
SMILESNC(CCc1cccs1)C1CN2CCN1CC2
InChIInChI=1S/C13H21N3S/c14-12(4-3-11-2-1-9-17-11)13-10-15-5-7-16(13)8-6-15/h1-2,9,12-13H,3-8,10,14H2
InChIKeyGYCZMYAGTOOZOF-UHFFFAOYSA-N
XLogP1.01
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylcyclopropyl)-3-thiophen-2-ylpropan-1-amine
CID 65422765
1-(2-methyloxolan-3-yl)-3-thiophen-2-ylpropan-1-amine
CID 115861130
1-(1-pyrrolidin-1-ylcyclopentyl)-3-thiophen-2-ylpropan-1-amine
CID 79057434
1-(1-piperidin-1-ylcyclopentyl)-3-thiophen-2-ylpropan-1-amine
CID 79059762
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2-methylphenyl)ethanamine
CID 79974405
4-methyl-4-pyrrolidin-1-yl-1-thiophen-2-ylpentan-3-amine
CID 79056548
1-(3-ethylcyclohexyl)-3-thiophen-2-ylpropan-1-amine
CID 65414532
3-methyl-5-thiophen-2-ylpentan-1-amine
CID 65300701
1-cyclohexyl-4-thiophen-2-ylbutan-2-amine
CID 115860772
1-(oxan-4-yl)-4-thiophen-2-ylbutan-1-amine
CID 105147200
(1-cyclohexyl-3-thiophen-2-ylpropyl)hydrazine
CID 105201759
2-(aminomethyl)-4-thiophen-2-ylbutan-1-ol
CID 63774699

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-thiophen-2-ylpropan-1-amine (CID 79969930) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-thiophen-2-ylpropan-1-amine is NC(CCc1cccs1)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-thiophen-2-ylpropan-1-amine?
The InChIKey is GYCZMYAGTOOZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c14-12(4-3-11-2-1-9-17-11)13-10-15-5-7-16(13)8-6-15/h1-2,9,12-13H,3-8,10,14H2.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-thiophen-2-ylpropan-1-amine?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3-thiophen-2-ylpropan-1-amine has a molecular weight of 251.40 g/mol, XLogP of 1.01, 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)-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 79969930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).