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

C14H16N2O — CID 65253649

IUPAC4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc(CC#N)cc1
InChIInChI=1S/C14H16N2O/c1-14(2,11-16)8-10-17-13-5-3-12(4-6-13)7-9-15/h3-6H,7-8,10H2,1-2H3
InChIKeyNOTCXJZXAPLCTB-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.07
Rot. Bonds5

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

4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile (PubChem CID 65253649) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile
PubChem CID65253649
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc(CC#N)cc1
InChIInChI=1S/C14H16N2O/c1-14(2,11-16)8-10-17-13-5-3-12(4-6-13)7-9-15/h3-6H,7-8,10H2,1-2H3
InChIKeyNOTCXJZXAPLCTB-UHFFFAOYSA-N
XLogP3.07
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253458
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
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
6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106710432
4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65246951

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile (CID 65253649) is 4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1ccc(CC#N)cc1.
What is the InChIKey of 4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is NOTCXJZXAPLCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14(2,11-16)8-10-17-13-5-3-12(4-6-13)7-9-15/h3-6H,7-8,10H2,1-2H3.
What are the key properties of 4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile?
4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 228.29 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65253649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).