2-(2-methyl-6-pentylphenyl)benzonitrile

C19H21N — CID 101053248

IUPAC2-(2-methyl-6-pentylphenyl)benzonitrile
SMILESCCCCCc1cccc(C)c1-c1ccccc1C#N
InChIInChI=1S/C19H21N/c1-3-4-5-10-16-12-8-9-15(2)19(16)18-13-7-6-11-17(18)14-20/h6-9,11-13H,3-5,10H2,1-2H3
InChIKeyRFRZQYAIKHQJTG-UHFFFAOYSA-N
MW263.38 g/mol
LogP5.27
Rot. Bonds5

About 2-(2-methyl-6-pentylphenyl)benzonitrile

2-(2-methyl-6-pentylphenyl)benzonitrile (PubChem CID 101053248) has the molecular formula C19H21N and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-(2-methyl-6-pentylphenyl)benzonitrile.

Molecular Properties

Compound Name2-(2-methyl-6-pentylphenyl)benzonitrile
PubChem CID101053248
Molecular FormulaC19H21N
Molecular Weight263.38 g/mol
Exact Mass263.17
IUPAC Name2-(2-methyl-6-pentylphenyl)benzonitrile
SMILESCCCCCc1cccc(C)c1-c1ccccc1C#N
InChIInChI=1S/C19H21N/c1-3-4-5-10-16-12-8-9-15(2)19(16)18-13-7-6-11-17(18)14-20/h6-9,11-13H,3-5,10H2,1-2H3
InChIKeyRFRZQYAIKHQJTG-UHFFFAOYSA-N
XLogP5.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.38
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-pentylbenzene
CID 524553
2-(2-dodecylphenyl)-3-nonylphenol
CID 174697962
[2-butyl-6-(2-methylphenyl)phenyl]phosphane
CID 154051164
4-(2-pentylphenyl)benzonitrile
CID 69050973
1,3,5-trimethyl-2-[2-pentyl-6-(2,4,6-trimethylphenyl)phenyl]benzene
CID 173136650
2-(5-heptylpyrimidin-2-yl)benzonitrile
CID 21388844
azane;1-decyl-2,3-dimethylbenzene;hydrate
CID 174675361
1,2-dihexylbenzene;hydrate
CID 172833093
2-(2-methylnaphthalen-1-yl)benzonitrile
CID 15858394
1-hexyl-2,3-diphenylbenzene
CID 54065322
1-butyl-5-methyl-9H-fluorene
CID 173246680
2-(5-butyl-1H-1,2,4-triazol-3-yl)benzonitrile
CID 10013930

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-6-pentylphenyl)benzonitrile?
The IUPAC name of 2-(2-methyl-6-pentylphenyl)benzonitrile (CID 101053248) is 2-(2-methyl-6-pentylphenyl)benzonitrile.
What is the SMILES notation for 2-(2-methyl-6-pentylphenyl)benzonitrile?
The canonical SMILES for 2-(2-methyl-6-pentylphenyl)benzonitrile is CCCCCc1cccc(C)c1-c1ccccc1C#N.
What is the InChIKey of 2-(2-methyl-6-pentylphenyl)benzonitrile?
The InChIKey is RFRZQYAIKHQJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N/c1-3-4-5-10-16-12-8-9-15(2)19(16)18-13-7-6-11-17(18)14-20/h6-9,11-13H,3-5,10H2,1-2H3.
What are the key properties of 2-(2-methyl-6-pentylphenyl)benzonitrile?
2-(2-methyl-6-pentylphenyl)benzonitrile has a molecular weight of 263.38 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-6-pentylphenyl)benzonitrile is sourced from PubChem (CID 101053248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).