4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile

C17H20N2OS — CID 80526804

IUPAC4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile
SMILESCC(C)(CNCC(O)c1ccc(C#N)cc1)c1cccs1
InChIInChI=1S/C17H20N2OS/c1-17(2,16-4-3-9-21-16)12-19-11-15(20)14-7-5-13(10-18)6-8-14/h3-9,15,19-20H,11-12H2,1-2H3
InChIKeyWGIXWZVWARGRNR-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.22
Rot. Bonds6

About 4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile

4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile (PubChem CID 80526804) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile
PubChem CID80526804
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile
SMILESCC(C)(CNCC(O)c1ccc(C#N)cc1)c1cccs1
InChIInChI=1S/C17H20N2OS/c1-17(2,16-4-3-9-21-16)12-19-11-15(20)14-7-5-13(10-18)6-8-14/h3-9,15,19-20H,11-12H2,1-2H3
InChIKeyWGIXWZVWARGRNR-UHFFFAOYSA-N
XLogP3.22
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile
CID 79040855
1-(2,6-difluorophenyl)-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethanol
CID 80526374
1-(2-chlorophenyl)-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethanol
CID 80526598
4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile
CID 106292451
4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile
CID 111440639
1-(dimethylamino)-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]propan-2-ol
CID 80526691
4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile
CID 106176188
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
4-(1-hydroxy-2-thiophen-2-ylethyl)benzonitrile
CID 115481022
2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]butanoic acid
CID 115250143
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582442
3-amino-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
CID 115241897

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile (CID 80526804) is 4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile is CC(C)(CNCC(O)c1ccc(C#N)cc1)c1cccs1.
What is the InChIKey of 4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile?
The InChIKey is WGIXWZVWARGRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-17(2,16-4-3-9-21-16)12-19-11-15(20)14-7-5-13(10-18)6-8-14/h3-9,15,19-20H,11-12H2,1-2H3.
What are the key properties of 4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile?
4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile has a molecular weight of 300.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 80526804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).