2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile

C14H16N2S — CID 115129637

IUPAC2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile
SMILESCC(C)(C#N)NCCc1csc2ccccc12
InChIInChI=1S/C14H16N2S/c1-14(2,10-15)16-8-7-11-9-17-13-6-4-3-5-12(11)13/h3-6,9,16H,7-8H2,1-2H3
InChIKeySDZIYHKOWOAOBJ-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.34
Rot. Bonds4

About 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile

2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile (PubChem CID 115129637) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile
PubChem CID115129637
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile
SMILESCC(C)(C#N)NCCc1csc2ccccc12
InChIInChI=1S/C14H16N2S/c1-14(2,10-15)16-8-7-11-9-17-13-6-4-3-5-12(11)13/h3-6,9,16H,7-8H2,1-2H3
InChIKeySDZIYHKOWOAOBJ-UHFFFAOYSA-N
XLogP3.34
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(1-benzothiophen-3-yl)ethylamino]-3-methylbutan-1-ol
CID 115134284
N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyanoformamide
CID 115172576
3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 115135498
2-(1-benzothiophen-3-yl)ethyl-methylcyanamide
CID 117043578
2-(1-benzothiophen-3-ylmethylamino)acetonitrile
CID 115131048
N-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-2-phenylpropanamide
CID 112836983
methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate
CID 115142581
1-N-[2-(1-benzothiophen-3-yl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136311
N-(1-benzothiophen-3-ylmethyl)-2,4,4-trimethylpentan-2-amine
CID 63445924
3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine
CID 115120046
N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine
CID 115251699
5-(1-benzothiophen-3-yl)-N-tert-butylpent-3-en-1-amine
CID 79598250

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile?
The IUPAC name of 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile (CID 115129637) is 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile is CC(C)(C#N)NCCc1csc2ccccc12.
What is the InChIKey of 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile?
The InChIKey is SDZIYHKOWOAOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-14(2,10-15)16-8-7-11-9-17-13-6-4-3-5-12(11)13/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile?
2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile has a molecular weight of 244.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 115129637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).