5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile

C17H25NO — CID 60673937

IUPAC5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile
SMILESCCc1ccc(OCCCCC#N)c(C(C)(C)C)c1
InChIInChI=1S/C17H25NO/c1-5-14-9-10-16(15(13-14)17(2,3)4)19-12-8-6-7-11-18/h9-10,13H,5-8,12H2,1-4H3
InChIKeyOAGVJYHZNYAYIJ-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.62
Rot. Bonds6

About 5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile

5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile (PubChem CID 60673937) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile.

Molecular Properties

Compound Name5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile
PubChem CID60673937
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile
SMILESCCc1ccc(OCCCCC#N)c(C(C)(C)C)c1
InChIInChI=1S/C17H25NO/c1-5-14-9-10-16(15(13-14)17(2,3)4)19-12-8-6-7-11-18/h9-10,13H,5-8,12H2,1-4H3
InChIKeyOAGVJYHZNYAYIJ-UHFFFAOYSA-N
XLogP4.62
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.62
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

4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile
CID 83934358
N-[2-(2-tert-butyl-4-ethylphenoxy)ethyl]-2-methylpropan-2-amine
CID 63476113
(2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide
CID 63701534
3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
CID 82471944
2-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]benzaldehyde
CID 20988456
4-(2-tert-butyl-4-ethylphenoxy)benzonitrile
CID 20989459
4-(2-tert-butyl-4-ethylphenoxy)-2-methyl-2-(methylamino)butan-1-ol
CID 64804920
2-tert-butyl-4-(3-chloropropyl)-1-propoxybenzene
CID 83934424
2-[4-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]-3-methoxyphenyl]ethanamine
CID 20984719
[3-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]phenyl]methanamine
CID 22687466
2-(2-tert-butyl-4-ethylphenoxy)-1-cyclopentylethanamine
CID 104748287
2-[(2-tert-butyl-4-ethylphenoxy)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366667

Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile?
The IUPAC name of 5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile (CID 60673937) is 5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile.
What is the SMILES notation for 5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile?
The canonical SMILES for 5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile is CCc1ccc(OCCCCC#N)c(C(C)(C)C)c1.
What is the InChIKey of 5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile?
The InChIKey is OAGVJYHZNYAYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-5-14-9-10-16(15(13-14)17(2,3)4)19-12-8-6-7-11-18/h9-10,13H,5-8,12H2,1-4H3.
What are the key properties of 5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile?
5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile has a molecular weight of 259.39 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butyl-4-ethylphenoxy)pentanenitrile is sourced from PubChem (CID 60673937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).