4-(2-pentylphenyl)benzonitrile

C18H19N — CID 69050973

IUPAC4-(2-pentylphenyl)benzonitrile
SMILESCCCCCc1ccccc1-c1ccc(C#N)cc1
InChIInChI=1S/C18H19N/c1-2-3-4-7-16-8-5-6-9-18(16)17-12-10-15(14-19)11-13-17/h5-6,8-13H,2-4,7H2,1H3
InChIKeyZHANDUDMGXKYJH-UHFFFAOYSA-N
MW249.36 g/mol
LogP4.96
Rot. Bonds5

About 4-(2-pentylphenyl)benzonitrile

4-(2-pentylphenyl)benzonitrile (PubChem CID 69050973) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is 4-(2-pentylphenyl)benzonitrile.

Molecular Properties

Compound Name4-(2-pentylphenyl)benzonitrile
PubChem CID69050973
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name4-(2-pentylphenyl)benzonitrile
SMILESCCCCCc1ccccc1-c1ccc(C#N)cc1
InChIInChI=1S/C18H19N/c1-2-3-4-7-16-8-5-6-9-18(16)17-12-10-15(14-19)11-13-17/h5-6,8-13H,2-4,7H2,1H3
InChIKeyZHANDUDMGXKYJH-UHFFFAOYSA-N
XLogP4.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 54.96
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

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carbonic acid;1-hexyl-2-phenylbenzene
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4-(2-amino-3-pentylquinolin-5-yl)benzonitrile
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CID 155168340
1-(4-ethylnonyl)-2-(4-ethynylphenyl)benzene
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1-butyl-2-phenylbenzene;chlorosilane
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1,2-dihexylbenzene;hydrate
CID 172833093
4-[(2-decylphenyl)iminomethyl]benzonitrile
CID 21396736
4-heptylbenzonitrile
CID 575863
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Frequently Asked Questions

What is the IUPAC name of 4-(2-pentylphenyl)benzonitrile?
The IUPAC name of 4-(2-pentylphenyl)benzonitrile (CID 69050973) is 4-(2-pentylphenyl)benzonitrile.
What is the SMILES notation for 4-(2-pentylphenyl)benzonitrile?
The canonical SMILES for 4-(2-pentylphenyl)benzonitrile is CCCCCc1ccccc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-pentylphenyl)benzonitrile?
The InChIKey is ZHANDUDMGXKYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-2-3-4-7-16-8-5-6-9-18(16)17-12-10-15(14-19)11-13-17/h5-6,8-13H,2-4,7H2,1H3.
What are the key properties of 4-(2-pentylphenyl)benzonitrile?
4-(2-pentylphenyl)benzonitrile has a molecular weight of 249.36 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pentylphenyl)benzonitrile is sourced from PubChem (CID 69050973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).