4-chloro-2-[(4-hydroxy-2-phenylbutyl)amino]benzonitrile

C17H17ClN2O — CID 22293930

IUPAC4-chloro-2-[(4-hydroxy-2-phenylbutyl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC(CCO)c1ccccc1
InChIInChI=1S/C17H17ClN2O/c18-16-7-6-14(11-19)17(10-16)20-12-15(8-9-21)13-4-2-1-3-5-13/h1-7,10,15,20-21H,8-9,12H2
InChIKeyBXISCQDRHHLOBH-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.79
Rot. Bonds6

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

4-chloro-2-[(4-hydroxy-2-phenylbutyl)amino]benzonitrile (PubChem CID 22293930) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-chloro-2-[(4-hydroxy-2-phenylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(4-hydroxy-2-phenylbutyl)amino]benzonitrile
PubChem CID22293930
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name4-chloro-2-[(4-hydroxy-2-phenylbutyl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC(CCO)c1ccccc1
InChIInChI=1S/C17H17ClN2O/c18-16-7-6-14(11-19)17(10-16)20-12-15(8-9-21)13-4-2-1-3-5-13/h1-7,10,15,20-21H,8-9,12H2
InChIKeyBXISCQDRHHLOBH-UHFFFAOYSA-N
XLogP3.79
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-chloro-2-[(4-hydroxy-2-phenylbutyl)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-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 95011182
3-(5-chloro-2-cyanoanilino)-2-hydroxypropanamide
CID 106170864
2-(5-chloro-2-cyanoanilino)acetic acid
CID 63081728
2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
CID 113238789
4-chloro-2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]benzonitrile
CID 64689295
3-(4-chloro-2-cyanoanilino)-2-phenylpropanoic acid
CID 62878312
4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80540426
4-chloro-2-(4-hydroxypentylamino)benzonitrile
CID 107269208
4-chloro-2-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]benzonitrile
CID 64918343
2-[(5-chloro-2-cyanoanilino)methyl]benzoic acid
CID 103252963

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-hydroxy-2-phenylbutyl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(4-hydroxy-2-phenylbutyl)amino]benzonitrile (CID 22293930) is 4-chloro-2-[(4-hydroxy-2-phenylbutyl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(4-hydroxy-2-phenylbutyl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(4-hydroxy-2-phenylbutyl)amino]benzonitrile is N#Cc1ccc(Cl)cc1NCC(CCO)c1ccccc1.
What is the InChIKey of 4-chloro-2-[(4-hydroxy-2-phenylbutyl)amino]benzonitrile?
The InChIKey is BXISCQDRHHLOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c18-16-7-6-14(11-19)17(10-16)20-12-15(8-9-21)13-4-2-1-3-5-13/h1-7,10,15,20-21H,8-9,12H2.
What are the key properties of 4-chloro-2-[(4-hydroxy-2-phenylbutyl)amino]benzonitrile?
4-chloro-2-[(4-hydroxy-2-phenylbutyl)amino]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-hydroxy-2-phenylbutyl)amino]benzonitrile is sourced from PubChem (CID 22293930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).