2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile

C19H21NO — CID 82137856

IUPAC2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile
SMILESCc1ccc(C)c(C(C#N)CCCOc2ccccc2)c1
InChIInChI=1S/C19H21NO/c1-15-10-11-16(2)19(13-15)17(14-20)7-6-12-21-18-8-4-3-5-9-18/h3-5,8-11,13,17H,6-7,12H2,1-2H3
InChIKeyFEUKUGCWCFQSFZ-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.77
Rot. Bonds6

About 2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile

2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile (PubChem CID 82137856) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile
PubChem CID82137856
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile
SMILESCc1ccc(C)c(C(C#N)CCCOc2ccccc2)c1
InChIInChI=1S/C19H21NO/c1-15-10-11-16(2)19(13-15)17(14-20)7-6-12-21-18-8-4-3-5-9-18/h3-5,8-11,13,17H,6-7,12H2,1-2H3
InChIKeyFEUKUGCWCFQSFZ-UHFFFAOYSA-N
XLogP4.77
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile
CID 82137305
4-(2,5-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137871
5-(3-methoxyphenoxy)-2-(2-methylphenyl)pentanenitrile
CID 82137321
4-(4-methylphenoxy)-2-(2-methylphenyl)butanenitrile
CID 82137294
4-(2,4-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137872
5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile
CID 82136917
6-(3-methylphenoxy)-2-phenylhexanenitrile
CID 82136903
2-(4-methoxyphenyl)-5-phenoxypentanenitrile
CID 82137631
3-amino-2-(2,5-dimethylphenyl)propanenitrile
CID 82503364
4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile
CID 82136950
2-(3-fluorophenyl)-5-phenoxypentanenitrile
CID 82137523
4-(2,5-dimethylphenoxy)-2-(2-methoxyphenyl)butanenitrile
CID 82137686

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile?
The IUPAC name of 2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile (CID 82137856) is 2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile?
The canonical SMILES for 2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile is Cc1ccc(C)c(C(C#N)CCCOc2ccccc2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile?
The InChIKey is FEUKUGCWCFQSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-15-10-11-16(2)19(13-15)17(14-20)7-6-12-21-18-8-4-3-5-9-18/h3-5,8-11,13,17H,6-7,12H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile?
2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile has a molecular weight of 279.38 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile is sourced from PubChem (CID 82137856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).