3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile

C13H15ClN2O — CID 114629876

IUPAC3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
SMILESCC1(C)C(O)CC1Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H15ClN2O/c1-13(2)11(6-12(13)17)16-10-4-3-8(7-15)5-9(10)14/h3-5,11-12,16-17H,6H2,1-2H3
InChIKeyUGNDYPGBFNZDSJ-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.78
Rot. Bonds2

About 3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile

3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile (PubChem CID 114629876) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
PubChem CID114629876
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
SMILESCC1(C)C(O)CC1Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H15ClN2O/c1-13(2)11(6-12(13)17)16-10-4-3-8(7-15)5-9(10)14/h3-5,11-12,16-17H,6H2,1-2H3
InChIKeyUGNDYPGBFNZDSJ-UHFFFAOYSA-N
XLogP2.78
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)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

3-(4-amino-2-chloroanilino)-2,2-dimethylcyclobutan-1-ol
CID 114628645
3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile
CID 114003389
3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile
CID 107807654
4-[(3-aminocyclobutyl)amino]-3-chlorobenzonitrile
CID 63092112
3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile
CID 114003381
3-chloro-4-[(3-ethoxyspiro[3.4]octan-1-yl)amino]benzonitrile
CID 107807567
2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 107534098
2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 114628586
2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid
CID 107808920
3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile
CID 107807559
3-(2-bromo-5-chloro-4-methylanilino)-2,2-dimethylcyclobutan-1-ol
CID 104722941
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile
CID 63092937

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile (CID 114629876) is 3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile is CC1(C)C(O)CC1Nc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The InChIKey is UGNDYPGBFNZDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-13(2)11(6-12(13)17)16-10-4-3-8(7-15)5-9(10)14/h3-5,11-12,16-17H,6H2,1-2H3.
What are the key properties of 3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile has a molecular weight of 250.73 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile is sourced from PubChem (CID 114629876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).