4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile

C15H16N2OS — CID 43528196

IUPAC4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile
SMILESCN(Cc1ccsc1)CC(O)c1ccc(C#N)cc1
InChIInChI=1S/C15H16N2OS/c1-17(9-13-6-7-19-11-13)10-15(18)14-4-2-12(8-16)3-5-14/h2-7,11,15,18H,9-10H2,1H3
InChIKeyXGRBWXMZLKNSFN-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.79
Rot. Bonds5

About 4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile

4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile (PubChem CID 43528196) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile
PubChem CID43528196
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile
SMILESCN(Cc1ccsc1)CC(O)c1ccc(C#N)cc1
InChIInChI=1S/C15H16N2OS/c1-17(9-13-6-7-19-11-13)10-15(18)14-4-2-12(8-16)3-5-14/h2-7,11,15,18H,9-10H2,1H3
InChIKeyXGRBWXMZLKNSFN-UHFFFAOYSA-N
XLogP2.79
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[methyl(thiophen-3-ylmethyl)amino]acetyl]benzonitrile
CID 62051809
4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile
CID 60961038
4-[1-hydroxy-2-[methyl(2-methylbutyl)amino]ethyl]benzonitrile
CID 43295785
4-[2-[cyclopropylmethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 54884021
1-(methylamino)-3-[methyl(thiophen-3-ylmethyl)amino]propan-2-ol
CID 43528180
4-[2-[cyclobutylmethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 62861851
3-[[[2-(3,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile
CID 110897865
4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile
CID 43288570
4-[methyl(thiophen-3-ylmethyl)amino]butan-2-ol
CID 115883116
3-bromo-N,2-dimethyl-N-(thiophen-3-ylmethyl)propan-1-amine
CID 64996092
1-[4-(dimethylamino)phenyl]-2-thiophen-3-ylethanol
CID 65151020
4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile
CID 110897867

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile (CID 43528196) is 4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile is CN(Cc1ccsc1)CC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile?
The InChIKey is XGRBWXMZLKNSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-17(9-13-6-7-19-11-13)10-15(18)14-4-2-12(8-16)3-5-14/h2-7,11,15,18H,9-10H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile?
4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile has a molecular weight of 272.37 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 43528196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).