4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile

C12H14Cl2N2O — CID 65249880

IUPAC4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C12H14Cl2N2O/c1-12(2,7-15)3-4-17-11-9(13)5-8(16)6-10(11)14/h5-6H,3-4,16H2,1-2H3
InChIKeyLABKDSSUDKXSHB-UHFFFAOYSA-N
MW273.16 g/mol
LogP3.89
Rot. Bonds4

About 4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile

4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile (PubChem CID 65249880) has the molecular formula C12H14Cl2N2O and a molecular weight of 273.16 g/mol. Its IUPAC name is 4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile
PubChem CID65249880
Molecular FormulaC12H14Cl2N2O
Molecular Weight273.16 g/mol
Exact Mass272.05
IUPAC Name4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C12H14Cl2N2O/c1-12(2,7-15)3-4-17-11-9(13)5-8(16)6-10(11)14/h5-6H,3-4,16H2,1-2H3
InChIKeyLABKDSSUDKXSHB-UHFFFAOYSA-N
XLogP3.89
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile 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-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 107715656
4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 104664012
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile
CID 62098810
4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65249994
4-(4-aminonaphthalen-1-yl)oxy-2,2-dimethylbutanenitrile
CID 65250280
4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81181647
4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 79892079
(3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate
CID 82786965
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
4-(2-bromophenoxy)-2,2-dimethylbutanenitrile
CID 65253439
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile (CID 65249880) is 4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1c(Cl)cc(N)cc1Cl.
What is the InChIKey of 4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile?
The InChIKey is LABKDSSUDKXSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O/c1-12(2,7-15)3-4-17-11-9(13)5-8(16)6-10(11)14/h5-6H,3-4,16H2,1-2H3.
What are the key properties of 4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile?
4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile has a molecular weight of 273.16 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65249880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).