3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile

C14H13ClN2S — CID 102664075

IUPAC3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
SMILESCC(NCc1ccc(C#N)cc1Cl)c1cccs1
InChIInChI=1S/C14H13ClN2S/c1-10(14-3-2-6-18-14)17-9-12-5-4-11(8-16)7-13(12)15/h2-7,10,17H,9H2,1H3
InChIKeyAHGNYPQKGIJPIL-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.12
Rot. Bonds4

About 3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile

3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile (PubChem CID 102664075) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
PubChem CID102664075
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
SMILESCC(NCc1ccc(C#N)cc1Cl)c1cccs1
InChIInChI=1S/C14H13ClN2S/c1-10(14-3-2-6-18-14)17-9-12-5-4-11(8-16)7-13(12)15/h2-7,10,17H,9H2,1H3
InChIKeyAHGNYPQKGIJPIL-UHFFFAOYSA-N
XLogP4.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 104930148
3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile
CID 102664299
N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 115651396
3-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 28683484
3-chloro-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzonitrile
CID 102664604
3-chloro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzonitrile
CID 102664293
2-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 43401659
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
3-chloro-4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]benzonitrile
CID 102664197
N-[(2,3-dichlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43182757
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile
CID 102664253

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile (CID 102664075) is 3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile is CC(NCc1ccc(C#N)cc1Cl)c1cccs1.
What is the InChIKey of 3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile?
The InChIKey is AHGNYPQKGIJPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c1-10(14-3-2-6-18-14)17-9-12-5-4-11(8-16)7-13(12)15/h2-7,10,17H,9H2,1H3.
What are the key properties of 3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile?
3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile has a molecular weight of 276.79 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile is sourced from PubChem (CID 102664075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).