2,2-dimethyl-4-(3-methylphenoxy)butanenitrile

C13H17NO — CID 65251929

IUPAC2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
SMILESCc1cccc(OCCC(C)(C)C#N)c1
InChIInChI=1S/C13H17NO/c1-11-5-4-6-12(9-11)15-8-7-13(2,3)10-14/h4-6,9H,7-8H2,1-3H3
InChIKeyGYEYPYRUWDHSRL-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.31
Rot. Bonds4

About 2,2-dimethyl-4-(3-methylphenoxy)butanenitrile

2,2-dimethyl-4-(3-methylphenoxy)butanenitrile (PubChem CID 65251929) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3-methylphenoxy)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
PubChem CID65251929
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
SMILESCc1cccc(OCCC(C)(C)C#N)c1
InChIInChI=1S/C13H17NO/c1-11-5-4-6-12(9-11)15-8-7-13(2,3)10-14/h4-6,9H,7-8H2,1-3H3
InChIKeyGYEYPYRUWDHSRL-UHFFFAOYSA-N
XLogP3.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile
CID 65257601
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429
4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile
CID 83133871
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255992
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65249994
6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708751

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(3-methylphenoxy)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(3-methylphenoxy)butanenitrile (CID 65251929) is 2,2-dimethyl-4-(3-methylphenoxy)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(3-methylphenoxy)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(3-methylphenoxy)butanenitrile is Cc1cccc(OCCC(C)(C)C#N)c1.
What is the InChIKey of 2,2-dimethyl-4-(3-methylphenoxy)butanenitrile?
The InChIKey is GYEYPYRUWDHSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-11-5-4-6-12(9-11)15-8-7-13(2,3)10-14/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(3-methylphenoxy)butanenitrile?
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile has a molecular weight of 203.28 g/mol, XLogP of 3.31, 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-(3-methylphenoxy)butanenitrile is sourced from PubChem (CID 65251929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).