3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile

C13H14N2S — CID 62699047

IUPAC3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile
SMILESCC(C#N)CNCc1csc2ccccc12
InChIInChI=1S/C13H14N2S/c1-10(6-14)7-15-8-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,15H,7-8H2,1H3
InChIKeyBIINGLBXUVHRHV-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.15
Rot. Bonds4

About 3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile

3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile (PubChem CID 62699047) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile
PubChem CID62699047
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile
SMILESCC(C#N)CNCc1csc2ccccc12
InChIInChI=1S/C13H14N2S/c1-10(6-14)7-15-8-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,15H,7-8H2,1H3
InChIKeyBIINGLBXUVHRHV-UHFFFAOYSA-N
XLogP3.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
2-(1-benzothiophen-3-ylmethylamino)acetonitrile
CID 115131048
N-(1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 62694134
1-(1-benzothiophen-3-ylmethylamino)-4-methylpentan-2-ol
CID 103631658
N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine
CID 66977939
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
N-(1-benzothiophen-3-ylmethyl)propan-1-amine
CID 46785290
3-(1H-indol-3-ylmethylamino)-2-methylpropanenitrile
CID 62646036
3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid
CID 115256146
2-(1-benzothiophen-3-ylmethylamino)-N-propan-2-ylacetamide
CID 60704968
N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide
CID 115188332
2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82944902

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile?
The IUPAC name of 3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile (CID 62699047) is 3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile?
The canonical SMILES for 3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile is CC(C#N)CNCc1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile?
The InChIKey is BIINGLBXUVHRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-10(6-14)7-15-8-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,15H,7-8H2,1H3.
What are the key properties of 3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile?
3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile has a molecular weight of 230.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile is sourced from PubChem (CID 62699047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).