2,2-dimethyl-4-(4-propylphenoxy)butanenitrile

C15H21NO — CID 65256549

IUPAC2,2-dimethyl-4-(4-propylphenoxy)butanenitrile
SMILESCCCc1ccc(OCCC(C)(C)C#N)cc1
InChIInChI=1S/C15H21NO/c1-4-5-13-6-8-14(9-7-13)17-11-10-15(2,3)12-16/h6-9H,4-5,10-11H2,1-3H3
InChIKeyQEOWDUVPXBMJBE-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.96
Rot. Bonds6

About 2,2-dimethyl-4-(4-propylphenoxy)butanenitrile

2,2-dimethyl-4-(4-propylphenoxy)butanenitrile (PubChem CID 65256549) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-propylphenoxy)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-propylphenoxy)butanenitrile
PubChem CID65256549
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2,2-dimethyl-4-(4-propylphenoxy)butanenitrile
SMILESCCCc1ccc(OCCC(C)(C)C#N)cc1
InChIInChI=1S/C15H21NO/c1-4-5-13-6-8-14(9-7-13)17-11-10-15(2,3)12-16/h6-9H,4-5,10-11H2,1-3H3
InChIKeyQEOWDUVPXBMJBE-UHFFFAOYSA-N
XLogP3.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-5-(4-propylphenoxy)pentanenitrile
CID 65257814
4-[4-(2-aminoethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65251071
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-(propylaminomethyl)phenoxy]butanenitrile
CID 65250110
2-amino-2-methyl-6-(4-propylphenoxy)hexanenitrile
CID 55085639
4-[4-(3-hydroxyiminobutyl)phenoxy]-2,2-dimethylbutanenitrile
CID 77062862
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
6-[4-(2-methoxyethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106710432
2-(ethylamino)-2-methyl-6-(4-propylphenoxy)hexanenitrile
CID 62548403

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-propylphenoxy)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(4-propylphenoxy)butanenitrile (CID 65256549) is 2,2-dimethyl-4-(4-propylphenoxy)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(4-propylphenoxy)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(4-propylphenoxy)butanenitrile is CCCc1ccc(OCCC(C)(C)C#N)cc1.
What is the InChIKey of 2,2-dimethyl-4-(4-propylphenoxy)butanenitrile?
The InChIKey is QEOWDUVPXBMJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-4-5-13-6-8-14(9-7-13)17-11-10-15(2,3)12-16/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(4-propylphenoxy)butanenitrile?
2,2-dimethyl-4-(4-propylphenoxy)butanenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-propylphenoxy)butanenitrile is sourced from PubChem (CID 65256549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).