4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile

C13H11BrN2OS — CID 106435777

IUPAC4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCC(O)c1ccsc1
InChIInChI=1S/C13H11BrN2OS/c14-11-2-1-9(6-15)12(5-11)16-7-13(17)10-3-4-18-8-10/h1-5,8,13,16-17H,7H2
InChIKeyWURHHRQNLXPFFB-UHFFFAOYSA-N
MW323.22 g/mol
LogP3.53
Rot. Bonds4

About 4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile

4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile (PubChem CID 106435777) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile
PubChem CID106435777
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCC(O)c1ccsc1
InChIInChI=1S/C13H11BrN2OS/c14-11-2-1-9(6-15)12(5-11)16-7-13(17)10-3-4-18-8-10/h1-5,8,13,16-17H,7H2
InChIKeyWURHHRQNLXPFFB-UHFFFAOYSA-N
XLogP3.53
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 107798011
4-bromo-2-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile
CID 114002519
5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 82708510
4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile
CID 107797873
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721
2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid
CID 107799360
3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871
2-[[(2R)-2-hydroxy-2-thiophen-3-ylethyl]amino]-4,6-dimethylpyridine-3-carbonitrile
CID 124670806
4-bromo-2-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]benzonitrile
CID 107797947
2-fluoro-5-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]benzonitrile
CID 106434833
2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol
CID 106435938
2-(5-bromo-2-cyanoanilino)-N-(2-methylpropyl)acetamide
CID 114902151

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile (CID 106435777) is 4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile is N#Cc1ccc(Br)cc1NCC(O)c1ccsc1.
What is the InChIKey of 4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile?
The InChIKey is WURHHRQNLXPFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c14-11-2-1-9(6-15)12(5-11)16-7-13(17)10-3-4-18-8-10/h1-5,8,13,16-17H,7H2.
What are the key properties of 4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile?
4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile has a molecular weight of 323.22 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-hydroxy-2-thiophen-3-ylethyl)amino]benzonitrile is sourced from PubChem (CID 106435777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).