2-[(thiophen-2-ylmethylamino)methyl]benzonitrile

C13H12N2S — CID 1439866

IUPAC2-[(thiophen-2-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1ccccc1CNCc1cccs1
InChIInChI=1S/C13H12N2S/c14-8-11-4-1-2-5-12(11)9-15-10-13-6-3-7-16-13/h1-7,15H,9-10H2
InChIKeyXXWJDDIXHMDHGN-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.91
Rot. Bonds4

About 2-[(thiophen-2-ylmethylamino)methyl]benzonitrile

2-[(thiophen-2-ylmethylamino)methyl]benzonitrile (PubChem CID 1439866) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[(thiophen-2-ylmethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(thiophen-2-ylmethylamino)methyl]benzonitrile
PubChem CID1439866
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name2-[(thiophen-2-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1ccccc1CNCc1cccs1
InChIInChI=1S/C13H12N2S/c14-8-11-4-1-2-5-12(11)9-15-10-13-6-3-7-16-13/h1-7,15H,9-10H2
InChIKeyXXWJDDIXHMDHGN-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(thiophen-2-ylmethylamino)methyl]benzonitrile?
The IUPAC name of 2-[(thiophen-2-ylmethylamino)methyl]benzonitrile (CID 1439866) is 2-[(thiophen-2-ylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 2-[(thiophen-2-ylmethylamino)methyl]benzonitrile?
The canonical SMILES for 2-[(thiophen-2-ylmethylamino)methyl]benzonitrile is N#Cc1ccccc1CNCc1cccs1.
What is the InChIKey of 2-[(thiophen-2-ylmethylamino)methyl]benzonitrile?
The InChIKey is XXWJDDIXHMDHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c14-8-11-4-1-2-5-12(11)9-15-10-13-6-3-7-16-13/h1-7,15H,9-10H2.
What are the key properties of 2-[(thiophen-2-ylmethylamino)methyl]benzonitrile?
2-[(thiophen-2-ylmethylamino)methyl]benzonitrile has a molecular weight of 228.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(thiophen-2-ylmethylamino)methyl]benzonitrile is sourced from PubChem (CID 1439866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).