3-(3,5-dimethylphenoxy)pentanenitrile

C13H17NO — CID 43367769

IUPAC3-(3,5-dimethylphenoxy)pentanenitrile
SMILESCCC(CC#N)Oc1cc(C)cc(C)c1
InChIInChI=1S/C13H17NO/c1-4-12(5-6-14)15-13-8-10(2)7-11(3)9-13/h7-9,12H,4-5H2,1-3H3
InChIKeyAWKNDJKJFCRICV-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.37
Rot. Bonds4

About 3-(3,5-dimethylphenoxy)pentanenitrile

3-(3,5-dimethylphenoxy)pentanenitrile (PubChem CID 43367769) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-(3,5-dimethylphenoxy)pentanenitrile.

Molecular Properties

Compound Name3-(3,5-dimethylphenoxy)pentanenitrile
PubChem CID43367769
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-(3,5-dimethylphenoxy)pentanenitrile
SMILESCCC(CC#N)Oc1cc(C)cc(C)c1
InChIInChI=1S/C13H17NO/c1-4-12(5-6-14)15-13-8-10(2)7-11(3)9-13/h7-9,12H,4-5H2,1-3H3
InChIKeyAWKNDJKJFCRICV-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methoxyphenoxy)pentanenitrile
CID 43367830
2-(3,5-dimethylphenoxy)-N-ethylbutan-1-amine
CID 62454791
3-(2-bromo-4-methylphenoxy)pentanenitrile
CID 43368073
3-(1,3-benzodioxol-5-yloxy)pentanenitrile
CID 43368057
3-[3-(methylaminomethyl)phenoxy]pentanenitrile
CID 106485978
3-(2,4,5-trichlorophenoxy)pentanenitrile
CID 43175049
3-(2-methoxyphenoxy)pentanenitrile
CID 43367814
2-methylbutane;1,3,5-trimethylbenzene
CID 162176469
(2R)-2-(3,5-dimethylphenoxy)butanoic acid
CID 7016341
2-(3,5-dimethylphenoxy)-N-propan-2-ylpentan-1-amine
CID 83044144
1-(difluoromethoxy)-3,5-dimethylbenzene;ethane
CID 144663718
3-(2-methoxyethoxy)pentanenitrile
CID 43175037

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenoxy)pentanenitrile?
The IUPAC name of 3-(3,5-dimethylphenoxy)pentanenitrile (CID 43367769) is 3-(3,5-dimethylphenoxy)pentanenitrile.
What is the SMILES notation for 3-(3,5-dimethylphenoxy)pentanenitrile?
The canonical SMILES for 3-(3,5-dimethylphenoxy)pentanenitrile is CCC(CC#N)Oc1cc(C)cc(C)c1.
What is the InChIKey of 3-(3,5-dimethylphenoxy)pentanenitrile?
The InChIKey is AWKNDJKJFCRICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-4-12(5-6-14)15-13-8-10(2)7-11(3)9-13/h7-9,12H,4-5H2,1-3H3.
What are the key properties of 3-(3,5-dimethylphenoxy)pentanenitrile?
3-(3,5-dimethylphenoxy)pentanenitrile has a molecular weight of 203.28 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenoxy)pentanenitrile is sourced from PubChem (CID 43367769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).