2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile

C14H16N2S — CID 116960619

IUPAC2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile
SMILESCCC(C#N)C(NC)c1csc2ccccc12
InChIInChI=1S/C14H16N2S/c1-3-10(8-15)14(16-2)12-9-17-13-7-5-4-6-11(12)13/h4-7,9-10,14,16H,3H2,1-2H3
InChIKeyRCZLXXHMWNGNRD-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.71
Rot. Bonds4

About 2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile

2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile (PubChem CID 116960619) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile.

Molecular Properties

Compound Name2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile
PubChem CID116960619
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile
SMILESCCC(C#N)C(NC)c1csc2ccccc12
InChIInChI=1S/C14H16N2S/c1-3-10(8-15)14(16-2)12-9-17-13-7-5-4-6-11(12)13/h4-7,9-10,14,16H,3H2,1-2H3
InChIKeyRCZLXXHMWNGNRD-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-3-yl)-2-ethyl-N,N'-dimethylpropane-1,3-diamine
CID 116960844
2-(1-benzothiophen-3-yl)-2-hydroxyacetonitrile
CID 62699836
1-(1-benzothiophen-3-yl)-N-methylbutan-2-amine
CID 63738839
1-(1-benzothiophen-3-yl)-N-methylpropane-1,3-diamine
CID 116948479
3-(1-benzothiophen-3-yl)-3-(methylamino)propan-1-ol
CID 116952885
2-(1-benzothiophen-3-ylmethyl)butanenitrile
CID 116931610
1-[1-benzothiophen-3-yl(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958720
2-[methylamino-(2,3,4-trimethylphenyl)methyl]butanenitrile
CID 116960620
4-(1-benzothiophen-3-yl)-4-(methylamino)butan-1-ol
CID 116953028
1-(1-benzothiophen-3-yl)-N-propylprop-2-yn-1-amine
CID 104995348
1-(1-benzothiophen-3-yl)-N,3,4,4-tetramethylpentan-1-amine
CID 63833773
1-(1-benzothiophen-3-yl)-N-ethylbutan-1-amine
CID 43492291

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile?
The IUPAC name of 2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile (CID 116960619) is 2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile.
What is the SMILES notation for 2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile?
The canonical SMILES for 2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile is CCC(C#N)C(NC)c1csc2ccccc12.
What is the InChIKey of 2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile?
The InChIKey is RCZLXXHMWNGNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-3-10(8-15)14(16-2)12-9-17-13-7-5-4-6-11(12)13/h4-7,9-10,14,16H,3H2,1-2H3.
What are the key properties of 2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile?
2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile has a molecular weight of 244.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzothiophen-3-yl(methylamino)methyl]butanenitrile is sourced from PubChem (CID 116960619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).