N-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine

C18H22N2S — CID 130350761

IUPACN-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESC=C(NC1CN2CCC1CC2)c1cc2cccc(C)c2s1
InChIInChI=1S/C18H22N2S/c1-12-4-3-5-15-10-17(21-18(12)15)13(2)19-16-11-20-8-6-14(16)7-9-20/h3-5,10,14,16,19H,2,6-9,11H2,1H3
InChIKeyNICNXCGXNJOLIY-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.86
Rot. Bonds3

About N-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 130350761) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is N-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID130350761
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC NameN-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESC=C(NC1CN2CCC1CC2)c1cc2cccc(C)c2s1
InChIInChI=1S/C18H22N2S/c1-12-4-3-5-15-10-17(21-18(12)15)13(2)19-16-11-20-8-6-14(16)7-9-20/h3-5,10,14,16,19H,2,6-9,11H2,1H3
InChIKeyNICNXCGXNJOLIY-UHFFFAOYSA-N
XLogP3.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 130350761) is N-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine is C=C(NC1CN2CCC1CC2)c1cc2cccc(C)c2s1.
What is the InChIKey of N-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is NICNXCGXNJOLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-12-4-3-5-15-10-17(21-18(12)15)13(2)19-16-11-20-8-6-14(16)7-9-20/h3-5,10,14,16,19H,2,6-9,11H2,1H3.
What are the key properties of N-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 298.45 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-methyl-1-benzothiophen-2-yl)ethenyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 130350761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).