4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile

C13H16BrNO — CID 65253458

IUPAC4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc(CBr)cc1
InChIInChI=1S/C13H16BrNO/c1-13(2,10-15)7-8-16-12-5-3-11(9-14)4-6-12/h3-6H,7-9H2,1-2H3
InChIKeyQPHNFCPQJHEHSS-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.90
Rot. Bonds5

About 4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile

4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile (PubChem CID 65253458) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
PubChem CID65253458
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc(CBr)cc1
InChIInChI=1S/C13H16BrNO/c1-13(2,10-15)7-8-16-12-5-3-11(9-14)4-6-12/h3-6H,7-9H2,1-2H3
InChIKeyQPHNFCPQJHEHSS-UHFFFAOYSA-N
XLogP3.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253649
4-[4-(chloromethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253304
2,2-dimethyl-4-(4-propylphenoxy)butanenitrile
CID 65256549
4-[4-(2-aminoethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65251071
1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene
CID 63534329
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 65250110
2,2-dimethyl-5-(4-propylphenoxy)pentanenitrile
CID 65257814
4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile
CID 77062862
4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride
CID 82917850
4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile
CID 83133871

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile (CID 65253458) is 4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1ccc(CBr)cc1.
What is the InChIKey of 4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is QPHNFCPQJHEHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-13(2,10-15)7-8-16-12-5-3-11(9-14)4-6-12/h3-6H,7-9H2,1-2H3.
What are the key properties of 4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile?
4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 282.18 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65253458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).