2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine

C16H22N2S — CID 55108750

IUPAC2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine
SMILESNCC(c1csc2ccccc12)N1CCCCCC1
InChIInChI=1S/C16H22N2S/c17-11-15(18-9-5-1-2-6-10-18)14-12-19-16-8-4-3-7-13(14)16/h3-4,7-8,12,15H,1-2,5-6,9-11,17H2
InChIKeyJIRIXFAYRLYMBT-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.78
Rot. Bonds3

About 2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine

2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine (PubChem CID 55108750) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine
PubChem CID55108750
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine
SMILESNCC(c1csc2ccccc12)N1CCCCCC1
InChIInChI=1S/C16H22N2S/c17-11-15(18-9-5-1-2-6-10-18)14-12-19-16-8-4-3-7-13(14)16/h3-4,7-8,12,15H,1-2,5-6,9-11,17H2
InChIKeyJIRIXFAYRLYMBT-UHFFFAOYSA-N
XLogP3.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzothiophen-3-yl)-2-piperidin-1-ylethanol
CID 116860154
3-(1-benzothiophen-3-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528537
2-(azepan-1-yl)-2-naphthalen-1-ylethanamine
CID 43180381
1-[2-amino-1-(1-benzothiophen-3-yl)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165928
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(1-benzothiophen-3-yl)ethanamine
CID 82752189
(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethanamine
CID 9079352
1-[(1S)-1-(1-benzothiophen-3-yl)-2-fluoroethyl]piperazine
CID 171290219
2-(1-benzothiophen-3-yl)-2-(2-ethylpyrrolidin-1-yl)ethanamine
CID 62699247
1-[(1S)-1-(1-benzothiophen-3-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171290220
2-pyrrolidin-1-yl-2-thiophen-2-ylethanamine
CID 3733262
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
(3R)-3-(1-benzothiophen-3-yl)-3-piperazin-1-ylpropanenitrile
CID 171306801

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine?
The IUPAC name of 2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine (CID 55108750) is 2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine.
What is the SMILES notation for 2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine?
The canonical SMILES for 2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine is NCC(c1csc2ccccc12)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine?
The InChIKey is JIRIXFAYRLYMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c17-11-15(18-9-5-1-2-6-10-18)14-12-19-16-8-4-3-7-13(14)16/h3-4,7-8,12,15H,1-2,5-6,9-11,17H2.
What are the key properties of 2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine?
2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine has a molecular weight of 274.43 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(1-benzothiophen-3-yl)ethanamine is sourced from PubChem (CID 55108750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).