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

C15H15ClN2S — CID 102664253

IUPAC3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile
SMILESCC(Cc1ccsc1)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H15ClN2S/c1-11(6-13-4-5-19-10-13)18-9-14-3-2-12(8-17)7-15(14)16/h2-5,7,10-11,18H,6,9H2,1H3
InChIKeyIUEWONARINLWHX-UHFFFAOYSA-N
MW290.82 g/mol
LogP3.99
Rot. Bonds5

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

3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile (PubChem CID 102664253) has the molecular formula C15H15ClN2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile
PubChem CID102664253
Molecular FormulaC15H15ClN2S
Molecular Weight290.82 g/mol
Exact Mass290.06
IUPAC Name3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile
SMILESCC(Cc1ccsc1)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H15ClN2S/c1-11(6-13-4-5-19-10-13)18-9-14-3-2-12(8-17)7-15(14)16/h2-5,7,10-11,18H,6,9H2,1H3
InChIKeyIUEWONARINLWHX-UHFFFAOYSA-N
XLogP3.99
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile (CID 102664253) is 3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile is CC(Cc1ccsc1)NCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile?
The InChIKey is IUEWONARINLWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S/c1-11(6-13-4-5-19-10-13)18-9-14-3-2-12(8-17)7-15(14)16/h2-5,7,10-11,18H,6,9H2,1H3.
What are the key properties of 3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile?
3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile has a molecular weight of 290.82 g/mol, XLogP of 3.99, 5 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-3-ylpropan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 102664253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).