3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile

C13H15ClN2O2 — CID 107807654

IUPAC3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile
SMILESCC1(C)OCC(Nc2ccc(C#N)cc2Cl)CO1
InChIInChI=1S/C13H15ClN2O2/c1-13(2)17-7-10(8-18-13)16-12-4-3-9(6-15)5-11(12)14/h3-5,10,16H,7-8H2,1-2H3
InChIKeyJGKYGZVSNDZCET-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.78
Rot. Bonds2

About 3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile

3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile (PubChem CID 107807654) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile
PubChem CID107807654
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile
SMILESCC1(C)OCC(Nc2ccc(C#N)cc2Cl)CO1
InChIInChI=1S/C13H15ClN2O2/c1-13(2)17-7-10(8-18-13)16-12-4-3-9(6-15)5-11(12)14/h3-5,10,16H,7-8H2,1-2H3
InChIKeyJGKYGZVSNDZCET-UHFFFAOYSA-N
XLogP2.78
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)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-[(3-aminocyclobutyl)amino]-3-chlorobenzonitrile
CID 63092112
3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile
CID 107807559
3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile
CID 107807193
4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
CID 63092581
3-chloro-4-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile
CID 114003389
3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile
CID 65472772
3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 114629876
3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 107807300
2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile
CID 106658043
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile
CID 63092937
3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile
CID 114003381
3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile
CID 107807263

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile (CID 107807654) is 3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile is CC1(C)OCC(Nc2ccc(C#N)cc2Cl)CO1.
What is the InChIKey of 3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile?
The InChIKey is JGKYGZVSNDZCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-13(2)17-7-10(8-18-13)16-12-4-3-9(6-15)5-11(12)14/h3-5,10,16H,7-8H2,1-2H3.
What are the key properties of 3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile?
3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile has a molecular weight of 266.73 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile is sourced from PubChem (CID 107807654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).