2-(benzylamino)-2-thiophen-2-ylacetonitrile

C13H12N2S — CID 11253178

IUPAC2-(benzylamino)-2-thiophen-2-ylacetonitrile
SMILESN#CC(NCc1ccccc1)c1cccs1
InChIInChI=1S/C13H12N2S/c14-9-12(13-7-4-8-16-13)15-10-11-5-2-1-3-6-11/h1-8,12,15H,10H2
InChIKeyFFOXZSSIQUOPCL-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.10
Rot. Bonds4

About 2-(benzylamino)-2-thiophen-2-ylacetonitrile

2-(benzylamino)-2-thiophen-2-ylacetonitrile (PubChem CID 11253178) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-(benzylamino)-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name2-(benzylamino)-2-thiophen-2-ylacetonitrile
PubChem CID11253178
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name2-(benzylamino)-2-thiophen-2-ylacetonitrile
SMILESN#CC(NCc1ccccc1)c1cccs1
InChIInChI=1S/C13H12N2S/c14-9-12(13-7-4-8-16-13)15-10-11-5-2-1-3-6-11/h1-8,12,15H,10H2
InChIKeyFFOXZSSIQUOPCL-UHFFFAOYSA-N
XLogP3.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-2-thiophen-2-ylacetonitrile?
The IUPAC name of 2-(benzylamino)-2-thiophen-2-ylacetonitrile (CID 11253178) is 2-(benzylamino)-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for 2-(benzylamino)-2-thiophen-2-ylacetonitrile?
The canonical SMILES for 2-(benzylamino)-2-thiophen-2-ylacetonitrile is N#CC(NCc1ccccc1)c1cccs1.
What is the InChIKey of 2-(benzylamino)-2-thiophen-2-ylacetonitrile?
The InChIKey is FFOXZSSIQUOPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c14-9-12(13-7-4-8-16-13)15-10-11-5-2-1-3-6-11/h1-8,12,15H,10H2.
What are the key properties of 2-(benzylamino)-2-thiophen-2-ylacetonitrile?
2-(benzylamino)-2-thiophen-2-ylacetonitrile has a molecular weight of 228.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 11253178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).