4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile

C16H22N2O2 — CID 77062862

IUPAC4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile
SMILESCC(CCc1ccc(OCCC(C)(C)C#N)cc1)=NO
InChIInChI=1S/C16H22N2O2/c1-13(18-19)4-5-14-6-8-15(9-7-14)20-11-10-16(2,3)12-17/h6-9,19H,4-5,10-11H2,1-3H3
InChIKeyDFZLENQJRXJYNL-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.79
Rot. Bonds7

About 4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile

4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile (PubChem CID 77062862) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile
PubChem CID77062862
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile
SMILESCC(CCc1ccc(OCCC(C)(C)C#N)cc1)=NO
InChIInChI=1S/C16H22N2O2/c1-13(18-19)4-5-14-6-8-15(9-7-14)20-11-10-16(2,3)12-17/h6-9,19H,4-5,10-11H2,1-3H3
InChIKeyDFZLENQJRXJYNL-UHFFFAOYSA-N
XLogP3.79
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-4-(4-propylphenoxy)butanenitrile
CID 65256549
4-[4-(2-aminoethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65251071
(NE)-N-[4-[4-(3-methoxypropoxy)phenyl]butan-2-ylidene]hydroxylamine
CID 54936027
4-[4-(3-hydroxyiminobutyl)phenoxy]butan-1-ol
CID 76917502
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
(NE)-N-[4-[4-[2-(dimethylamino)ethoxy]phenyl]butan-2-ylidene]hydroxylamine
CID 24707329
(NE)-N-[4-[4-(4-methylpentoxy)phenyl]butan-2-ylidene]hydroxylamine
CID 83159110
2,2-dimethyl-5-(4-propylphenoxy)pentanenitrile
CID 65257814
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile (CID 77062862) is 4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile is CC(CCc1ccc(OCCC(C)(C)C#N)cc1)=NO.
What is the InChIKey of 4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is DFZLENQJRXJYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-13(18-19)4-5-14-6-8-15(9-7-14)20-11-10-16(2,3)12-17/h6-9,19H,4-5,10-11H2,1-3H3.
What are the key properties of 4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile?
4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 274.36 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 77062862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).