2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile

C13H17ClN2O — CID 106144665

IUPAC2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile
SMILESCC(C)(CCO)CNc1cccc(Cl)c1C#N
InChIInChI=1S/C13H17ClN2O/c1-13(2,6-7-17)9-16-12-5-3-4-11(14)10(12)8-15/h3-5,16-17H,6-7,9H2,1-2H3
InChIKeyUGEVLPYJEAKTKW-UHFFFAOYSA-N
MW252.75 g/mol
LogP3.03
Rot. Bonds5

About 2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile

2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile (PubChem CID 106144665) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile
PubChem CID106144665
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile
SMILESCC(C)(CCO)CNc1cccc(Cl)c1C#N
InChIInChI=1S/C13H17ClN2O/c1-13(2,6-7-17)9-16-12-5-3-4-11(14)10(12)8-15/h3-5,16-17H,6-7,9H2,1-2H3
InChIKeyUGEVLPYJEAKTKW-UHFFFAOYSA-N
XLogP3.03
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile?
The IUPAC name of 2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile (CID 106144665) is 2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile is CC(C)(CCO)CNc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile?
The InChIKey is UGEVLPYJEAKTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-13(2,6-7-17)9-16-12-5-3-4-11(14)10(12)8-15/h3-5,16-17H,6-7,9H2,1-2H3.
What are the key properties of 2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile?
2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile has a molecular weight of 252.75 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile is sourced from PubChem (CID 106144665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).