5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile

C20H23NO — CID 82137406

IUPAC5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile
SMILESCc1ccc(C)c(OCCCC(C)(C#N)c2ccccc2)c1
InChIInChI=1S/C20H23NO/c1-16-10-11-17(2)19(14-16)22-13-7-12-20(3,15-21)18-8-5-4-6-9-18/h4-6,8-11,14H,7,12-13H2,1-3H3
InChIKeyQASZNXCHWQKEQL-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.94
Rot. Bonds6

About 5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile

5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile (PubChem CID 82137406) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is 5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile.

Molecular Properties

Compound Name5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile
PubChem CID82137406
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile
SMILESCc1ccc(C)c(OCCCC(C)(C#N)c2ccccc2)c1
InChIInChI=1S/C20H23NO/c1-16-10-11-17(2)19(14-16)22-13-7-12-20(3,15-21)18-8-5-4-6-9-18/h4-6,8-11,14H,7,12-13H2,1-3H3
InChIKeyQASZNXCHWQKEQL-UHFFFAOYSA-N
XLogP4.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.94
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

2-methyl-5-(4-methylphenoxy)-2-phenylpentanenitrile
CID 82137390
5-(2,3-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile
CID 82137408
2-methyl-6-(4-methylphenoxy)-2-phenylhexanenitrile
CID 82137397
2-(5,5-dimethoxy-4,4-dimethylpentoxy)-1,4-dimethylbenzene
CID 69082461
5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855402
sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
CID 173009199
5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne
CID 158659944
4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile
CID 82136950
2-methyl-4-naphthalen-2-yloxy-2-phenylbutanenitrile
CID 82138838
2-methyl-2-phenyl-3-(2,4,6-trimethylphenyl)propanenitrile
CID 82141424
1,4-dimethyl-2-pentoxybenzene
CID 59184214
2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
CID 54855832

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile?
The IUPAC name of 5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile (CID 82137406) is 5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile.
What is the SMILES notation for 5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile?
The canonical SMILES for 5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile is Cc1ccc(C)c(OCCCC(C)(C#N)c2ccccc2)c1.
What is the InChIKey of 5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile?
The InChIKey is QASZNXCHWQKEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO/c1-16-10-11-17(2)19(14-16)22-13-7-12-20(3,15-21)18-8-5-4-6-9-18/h4-6,8-11,14H,7,12-13H2,1-3H3.
What are the key properties of 5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile?
5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile has a molecular weight of 293.41 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenoxy)-2-methyl-2-phenylpentanenitrile is sourced from PubChem (CID 82137406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).