4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile

C13H11ClN2OS — CID 64689295

IUPAC4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC(O)c1cccs1
InChIInChI=1S/C13H11ClN2OS/c14-10-4-3-9(7-15)11(6-10)16-8-12(17)13-2-1-5-18-13/h1-6,12,16-17H,8H2
InChIKeyDJWBXRXVPGVMFU-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.42
Rot. Bonds4

About 4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile

4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile (PubChem CID 64689295) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile
PubChem CID64689295
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC(O)c1cccs1
InChIInChI=1S/C13H11ClN2OS/c14-10-4-3-9(7-15)11(6-10)16-8-12(17)13-2-1-5-18-13/h1-6,12,16-17H,8H2
InChIKeyDJWBXRXVPGVMFU-UHFFFAOYSA-N
XLogP3.42
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(dithiophen-2-ylmethylamino)benzonitrile
CID 43780568
2-(5-chloro-2-methoxyanilino)-1-thiophen-2-ylethanol
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4-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
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4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile
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4-chloro-2-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)amino]benzonitrile
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4-chloro-2-[(4-hydroxy-2-phenylbutyl)amino]benzonitrile
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4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
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4-chloro-2-(4-hydroxypentylamino)benzonitrile
CID 107269208
4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile
CID 64918343
2-[2-chloro-4-(trifluoromethyl)anilino]-1-thiophen-2-ylethanol
CID 63667106

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile (CID 64689295) is 4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile is N#Cc1ccc(Cl)cc1NCC(O)c1cccs1.
What is the InChIKey of 4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile?
The InChIKey is DJWBXRXVPGVMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c14-10-4-3-9(7-15)11(6-10)16-8-12(17)13-2-1-5-18-13/h1-6,12,16-17H,8H2.
What are the key properties of 4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile?
4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile has a molecular weight of 278.76 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile is sourced from PubChem (CID 64689295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).