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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Related Compounds

N-[(2,5-dichlorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 65316175
3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
CID 102665071
3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile
CID 102664243
1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine
CID 78943901
3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile
CID 102664768
3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
CID 102664229
3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 102664075
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675695
4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]pyridine-2-carbonitrile
CID 63882119
4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile
CID 61473442
N-[(3-chlorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61222821

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).