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

C12H15ClN2O — CID 107715656

IUPAC4-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1c(N)cccc1Cl
InChIInChI=1S/C12H15ClN2O/c1-12(2,8-14)6-7-16-11-9(13)4-3-5-10(11)15/h3-5H,6-7,15H2,1-2H3
InChIKeyFYRZHKBZDFIRSO-UHFFFAOYSA-N
MW238.72 g/mol
LogP3.24
Rot. Bonds4

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

4-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile (PubChem CID 107715656) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 4-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile
PubChem CID107715656
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name4-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1c(N)cccc1Cl
InChIInChI=1S/C12H15ClN2O/c1-12(2,8-14)6-7-16-11-9(13)4-3-5-10(11)15/h3-5H,6-7,15H2,1-2H3
InChIKeyFYRZHKBZDFIRSO-UHFFFAOYSA-N
XLogP3.24
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-6-chlorophenoxy)-2-methylbutan-2-ol
CID 107715982
4-(4-amino-2,6-dichlorophenoxy)-2,2-dimethylbutanenitrile
CID 65249880
4-(4-aminonaphthalen-1-yl)oxy-2,2-dimethylbutanenitrile
CID 65250280
3-chloro-2-propoxyaniline
CID 14618927
2-(2-aminoethoxy)-3-chloroaniline
CID 122439573
3-chloro-2-(2-fluoroethoxy)aniline
CID 107715740
4-(2-bromophenoxy)-2,2-dimethylbutanenitrile
CID 65253439
4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65249994
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
3-chloro-2-(2-phenylethoxy)aniline
CID 26189150
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
(E)-3-[3-chloro-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 115957095

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile (CID 107715656) is 4-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1c(N)cccc1Cl.
What is the InChIKey of 4-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile?
The InChIKey is FYRZHKBZDFIRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-12(2,8-14)6-7-16-11-9(13)4-3-5-10(11)15/h3-5H,6-7,15H2,1-2H3.
What are the key properties of 4-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile?
4-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile has a molecular weight of 238.72 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-chlorophenoxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 107715656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).