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

C16H18N2S — CID 61473442

IUPAC4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile
SMILESCC(Cc1ccsc1)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H18N2S/c1-12(9-15-7-8-19-11-15)18-13(2)16-5-3-14(10-17)4-6-16/h3-8,11-13,18H,9H2,1-2H3
InChIKeyJXEHIZOXOLETRB-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.90
Rot. Bonds5

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

4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile (PubChem CID 61473442) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile
PubChem CID61473442
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile
SMILESCC(Cc1ccsc1)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H18N2S/c1-12(9-15-7-8-19-11-15)18-13(2)16-5-3-14(10-17)4-6-16/h3-8,11-13,18H,9H2,1-2H3
InChIKeyJXEHIZOXOLETRB-UHFFFAOYSA-N
XLogP3.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-pyridin-4-ylethyl)-1-thiophen-3-ylpropan-2-amine
CID 54952734
4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile
CID 43677704
6-(1-thiophen-3-ylpropan-2-ylamino)pyridine-3-carbonitrile
CID 47357833
2-(1-thiophen-3-ylpropan-2-ylamino)propane-1,3-diol
CID 115724134
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-thiophen-3-ylpropan-2-amine
CID 61473171
5-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 61473489
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
CID 65310365
2-(1-thiophen-3-ylpropan-2-ylamino)propan-1-ol
CID 115724718
3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile
CID 102664253
1-thiophen-3-yl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]propan-2-amine
CID 61473343
4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile
CID 115900826

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile (CID 61473442) is 4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile is CC(Cc1ccsc1)NC(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile?
The InChIKey is JXEHIZOXOLETRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-12(9-15-7-8-19-11-15)18-13(2)16-5-3-14(10-17)4-6-16/h3-8,11-13,18H,9H2,1-2H3.
What are the key properties of 4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile?
4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile has a molecular weight of 270.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 61473442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).