3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile

C14H16N2S — CID 63744842

IUPAC3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile
SMILESCCN(CCC#N)Cc1csc2ccccc12
InChIInChI=1S/C14H16N2S/c1-2-16(9-5-8-15)10-12-11-17-14-7-4-3-6-13(12)14/h3-4,6-7,11H,2,5,9-10H2,1H3
InChIKeyKHJFJQMCJHKDGW-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.64
Rot. Bonds5

About 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile

3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile (PubChem CID 63744842) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile
PubChem CID63744842
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile
SMILESCCN(CCC#N)Cc1csc2ccccc12
InChIInChI=1S/C14H16N2S/c1-2-16(9-5-8-15)10-12-11-17-14-7-4-3-6-13(12)14/h3-4,6-7,11H,2,5,9-10H2,1H3
InChIKeyKHJFJQMCJHKDGW-UHFFFAOYSA-N
XLogP3.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline
CID 63737220
methyl 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanoate
CID 62111485
2-[1-benzothiophen-3-ylmethyl(propyl)amino]ethanethioamide
CID 63742819
N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine
CID 80673329
2-(1-benzothiophen-3-yl)ethyl-methylcyanamide
CID 117043578
N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
CID 115172418
2-(1-benzothiophen-3-ylmethylamino)acetonitrile
CID 115131048
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
2-(1-benzothiophen-3-ylmethyl)butanenitrile
CID 116931610
ethane;3-ethyl-1-benzothiophene;bis(3-methyl-1-benzothiophene)
CID 142901816
2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
CID 62697930

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile?
The IUPAC name of 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile (CID 63744842) is 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile.
What is the SMILES notation for 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile?
The canonical SMILES for 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile is CCN(CCC#N)Cc1csc2ccccc12.
What is the InChIKey of 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile?
The InChIKey is KHJFJQMCJHKDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-2-16(9-5-8-15)10-12-11-17-14-7-4-3-6-13(12)14/h3-4,6-7,11H,2,5,9-10H2,1H3.
What are the key properties of 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile?
3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile has a molecular weight of 244.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile is sourced from PubChem (CID 63744842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).