2,2-dimethyl-4-phenoxybutanenitrile

C12H15NO — CID 65251813

IUPAC2,2-dimethyl-4-phenoxybutanenitrile
SMILESCC(C)(C#N)CCOc1ccccc1
InChIInChI=1S/C12H15NO/c1-12(2,10-13)8-9-14-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
InChIKeyYSASHRYADQMURQ-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.01
Rot. Bonds4

About 2,2-dimethyl-4-phenoxybutanenitrile

2,2-dimethyl-4-phenoxybutanenitrile (PubChem CID 65251813) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2,2-dimethyl-4-phenoxybutanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-phenoxybutanenitrile
PubChem CID65251813
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2,2-dimethyl-4-phenoxybutanenitrile
SMILESCC(C)(C#N)CCOc1ccccc1
InChIInChI=1S/C12H15NO/c1-12(2,10-13)8-9-14-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
InChIKeyYSASHRYADQMURQ-UHFFFAOYSA-N
XLogP3.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile
CID 106710375
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929
4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253458
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
4-(2-bromophenoxy)-2,2-dimethylbutanenitrile
CID 65253439
4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride
CID 82917850
4-(2-ethylphenoxy)-2,2-dimethylbutanenitrile
CID 65251986
4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65246951

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-phenoxybutanenitrile?
The IUPAC name of 2,2-dimethyl-4-phenoxybutanenitrile (CID 65251813) is 2,2-dimethyl-4-phenoxybutanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-phenoxybutanenitrile?
The canonical SMILES for 2,2-dimethyl-4-phenoxybutanenitrile is CC(C)(C#N)CCOc1ccccc1.
What is the InChIKey of 2,2-dimethyl-4-phenoxybutanenitrile?
The InChIKey is YSASHRYADQMURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-12(2,10-13)8-9-14-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-phenoxybutanenitrile?
2,2-dimethyl-4-phenoxybutanenitrile has a molecular weight of 189.26 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-phenoxybutanenitrile is sourced from PubChem (CID 65251813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).