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

C15H16N2OS — CID 111440639

IUPAC4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile
SMILESCC(O)(CNCc1ccc(C#N)cc1)c1cccs1
InChIInChI=1S/C15H16N2OS/c1-15(18,14-3-2-8-19-14)11-17-10-13-6-4-12(9-16)5-7-13/h2-8,17-18H,10-11H2,1H3
InChIKeyRZAVKUMJSGGXGS-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.62
Rot. Bonds5

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

4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile (PubChem CID 111440639) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile
PubChem CID111440639
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile
SMILESCC(O)(CNCc1ccc(C#N)cc1)c1cccs1
InChIInChI=1S/C15H16N2OS/c1-15(18,14-3-2-8-19-14)11-17-10-13-6-4-12(9-16)5-7-13/h2-8,17-18H,10-11H2,1H3
InChIKeyRZAVKUMJSGGXGS-UHFFFAOYSA-N
XLogP2.62
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-morpholin-4-ylphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
CID 111440525
4-[1-hydroxy-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile
CID 80526804
1-[(3-ethoxy-4-methoxyphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
CID 111440651
1-(1H-pyrazol-5-ylmethylamino)-2-thiophen-2-ylpropan-2-ol
CID 111440624
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582442
3-cyano-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]benzamide
CID 95983254
4-[1-[(2-methyl-2-thiophen-2-ylpropyl)amino]ethyl]benzonitrile
CID 79040855
1-[2-(dimethylamino)ethylamino]-2-thiophen-2-ylpropan-2-ol
CID 112501508
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]-2-thiophen-2-ylpropan-2-ol
CID 111440570
1-[(2-fluoro-5-methylphenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
CID 111440507
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile (CID 111440639) is 4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile is CC(O)(CNCc1ccc(C#N)cc1)c1cccs1.
What is the InChIKey of 4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile?
The InChIKey is RZAVKUMJSGGXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-15(18,14-3-2-8-19-14)11-17-10-13-6-4-12(9-16)5-7-13/h2-8,17-18H,10-11H2,1H3.
What are the key properties of 4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile?
4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile has a molecular weight of 272.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 111440639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).