2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine

C12H18ClN3S — CID 79970087

IUPAC2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
SMILESNC(Cc1ccc(Cl)s1)C1CN2CCN1CC2
InChIInChI=1S/C12H18ClN3S/c13-12-2-1-9(17-12)7-10(14)11-8-15-3-5-16(11)6-4-15/h1-2,10-11H,3-8,14H2
InChIKeyNKAPMAYORYKRAT-UHFFFAOYSA-N
MW271.82 g/mol
LogP1.27
Rot. Bonds3

About 2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine

2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine (PubChem CID 79970087) has the molecular formula C12H18ClN3S and a molecular weight of 271.82 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
PubChem CID79970087
Molecular FormulaC12H18ClN3S
Molecular Weight271.82 g/mol
Exact Mass271.09
IUPAC Name2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
SMILESNC(Cc1ccc(Cl)s1)C1CN2CCN1CC2
InChIInChI=1S/C12H18ClN3S/c13-12-2-1-9(17-12)7-10(14)11-8-15-3-5-16(11)6-4-15/h1-2,10-11H,3-8,14H2
InChIKeyNKAPMAYORYKRAT-UHFFFAOYSA-N
XLogP1.27
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.82
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
CID 79970216
2-(5-chlorothiophen-2-yl)-1-cyclopropylethanamine
CID 62602598
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine
CID 79968785
2-(4-chloro-3-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
CID 107884977
2-(5-chlorothiophen-2-yl)-1-cycloheptylethanamine
CID 65398933
2-(5-chlorothiophen-2-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 55175088
2-(5-chlorothiophen-2-yl)-1-(oxolan-2-yl)ethanamine
CID 65331436
2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanamine
CID 79971043
2-(5-chlorothiophen-2-yl)-1-(5-methyloxolan-2-yl)ethanamine
CID 115841479
(1R)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)propan-1-amine
CID 104932147
2-amino-3-(5-chlorothiophen-2-yl)propan-1-ol;hydrochloride
CID 170891756
1-(4-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanamine
CID 115841569

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine (CID 79970087) is 2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine is NC(Cc1ccc(Cl)s1)C1CN2CCN1CC2.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine?
The InChIKey is NKAPMAYORYKRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3S/c13-12-2-1-9(17-12)7-10(14)11-8-15-3-5-16(11)6-4-15/h1-2,10-11H,3-8,14H2.
What are the key properties of 2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine?
2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine has a molecular weight of 271.82 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine is sourced from PubChem (CID 79970087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).