4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile

C14H18ClNO — CID 65253357

IUPAC4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile
SMILESCc1ccc(OCCC(C)(C)C#N)c(CCl)c1
InChIInChI=1S/C14H18ClNO/c1-11-4-5-13(12(8-11)9-15)17-7-6-14(2,3)10-16/h4-5,8H,6-7,9H2,1-3H3
InChIKeyPWYNTOMRSKTQEZ-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.05
Rot. Bonds5

About 4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile

4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile (PubChem CID 65253357) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile
PubChem CID65253357
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile
SMILESCc1ccc(OCCC(C)(C)C#N)c(CCl)c1
InChIInChI=1S/C14H18ClNO/c1-11-4-5-13(12(8-11)9-15)17-7-6-14(2,3)10-16/h4-5,8H,6-7,9H2,1-3H3
InChIKeyPWYNTOMRSKTQEZ-UHFFFAOYSA-N
XLogP4.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(chloromethyl)-4-methylphenoxy]-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-4-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65249994
2-(3-cyano-3-methylbutoxy)-5-methylbenzenesulfonyl chloride
CID 82909865
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106708824
4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252883
4-(2-ethylphenoxy)-2,2-dimethylbutanenitrile
CID 65251986
2-(chloromethyl)-1-hexoxy-4-methylbenzene
CID 63535574
4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65253546
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929
4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 65253440
4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 107696474
4-[2-(2-aminopropyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65252386

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile (CID 65253357) is 4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile is Cc1ccc(OCCC(C)(C)C#N)c(CCl)c1.
What is the InChIKey of 4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is PWYNTOMRSKTQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-11-4-5-13(12(8-11)9-15)17-7-6-14(2,3)10-16/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile?
4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 251.76 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65253357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).