5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile

C17H25NO — CID 65257601

IUPAC5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C17H25NO/c1-16(2,3)14-8-6-9-15(12-14)19-11-7-10-17(4,5)13-18/h6,8-9,12H,7,10-11H2,1-5H3
InChIKeyZFVWQODKWFZSQP-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.69
Rot. Bonds5

About 5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile

5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile (PubChem CID 65257601) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile
PubChem CID65257601
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1cccc(C(C)(C)C)c1
InChIInChI=1S/C17H25NO/c1-16(2,3)14-8-6-9-15(12-14)19-11-7-10-17(4,5)13-18/h6,8-9,12H,7,10-11H2,1-5H3
InChIKeyZFVWQODKWFZSQP-UHFFFAOYSA-N
XLogP4.69
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255992
5-(3-tert-butylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804633
5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256729
6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708751
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929
6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106708838
2,2-dimethyl-6-naphthalen-2-yloxyhexanenitrile
CID 106710365
1-tert-butyl-3-(5-methoxypentoxy)benzene
CID 71001678
4-(3-tert-butylphenoxy)-2-methylbutan-2-ol
CID 79359889

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile (CID 65257601) is 5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCOc1cccc(C(C)(C)C)c1.
What is the InChIKey of 5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile?
The InChIKey is ZFVWQODKWFZSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-16(2,3)14-8-6-9-15(12-14)19-11-7-10-17(4,5)13-18/h6,8-9,12H,7,10-11H2,1-5H3.
What are the key properties of 5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile?
5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile has a molecular weight of 259.39 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65257601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).