5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile

C16H23NO — CID 60673565

IUPAC5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile
SMILESCCC(C)(C)c1ccc(OCCCCC#N)cc1
InChIInChI=1S/C16H23NO/c1-4-16(2,3)14-8-10-15(11-9-14)18-13-7-5-6-12-17/h8-11H,4-7,13H2,1-3H3
InChIKeyWBISHOQXPOZBGO-UHFFFAOYSA-N
MW245.37 g/mol
LogP4.45
Rot. Bonds7

About 5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile

5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile (PubChem CID 60673565) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile
PubChem CID60673565
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile
SMILESCCC(C)(C)c1ccc(OCCCCC#N)cc1
InChIInChI=1S/C16H23NO/c1-4-16(2,3)14-8-10-15(11-9-14)18-13-7-5-6-12-17/h8-11H,4-7,13H2,1-3H3
InChIKeyWBISHOQXPOZBGO-UHFFFAOYSA-N
XLogP4.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.45
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-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 20986224
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene
CID 154085988
N,N-dimethyl-4-[4-(2-methylbutan-2-yl)phenoxy]butan-1-amine
CID 2182203
dimethyl-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]azanium
CID 2182202
5-[4-(2-methylbutan-2-yl)phenoxy]-N-propan-2-ylpentan-1-amine
CID 63498583
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile
CID 139613290
4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile
CID 142836573
[4-(2-methylbutan-2-yl)phenyl] cyanate
CID 174165723
3-[4-(2-methylbutan-2-yl)phenoxy]-N-propylpropan-1-amine
CID 29015611
5-[4-(1-aminopropyl)phenoxy]pentanenitrile
CID 54966257

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile?
The IUPAC name of 5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile (CID 60673565) is 5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile.
What is the SMILES notation for 5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile?
The canonical SMILES for 5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile is CCC(C)(C)c1ccc(OCCCCC#N)cc1.
What is the InChIKey of 5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile?
The InChIKey is WBISHOQXPOZBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-4-16(2,3)14-8-10-15(11-9-14)18-13-7-5-6-12-17/h8-11H,4-7,13H2,1-3H3.
What are the key properties of 5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile?
5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile has a molecular weight of 245.37 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile is sourced from PubChem (CID 60673565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).