2-pentyl-4-phenylbenzonitrile

C18H19N — CID 102014147

IUPAC2-pentyl-4-phenylbenzonitrile
SMILESCCCCCc1cc(-c2ccccc2)ccc1C#N
InChIInChI=1S/C18H19N/c1-2-3-5-10-16-13-17(11-12-18(16)14-19)15-8-6-4-7-9-15/h4,6-9,11-13H,2-3,5,10H2,1H3
InChIKeyMYMNXRVCIVQSFP-UHFFFAOYSA-N
MW249.36 g/mol
LogP4.96
Rot. Bonds5

About 2-pentyl-4-phenylbenzonitrile

2-pentyl-4-phenylbenzonitrile (PubChem CID 102014147) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-pentyl-4-phenylbenzonitrile.

Molecular Properties

Compound Name2-pentyl-4-phenylbenzonitrile
PubChem CID102014147
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name2-pentyl-4-phenylbenzonitrile
SMILESCCCCCc1cc(-c2ccccc2)ccc1C#N
InChIInChI=1S/C18H19N/c1-2-3-5-10-16-13-17(11-12-18(16)14-19)15-8-6-4-7-9-15/h4,6-9,11-13H,2-3,5,10H2,1H3
InChIKeyMYMNXRVCIVQSFP-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

4-pentyl-2-phenylbenzonitrile
CID 156772995
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
2-butyl-4-phenylaniline
CID 24835781
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
4-hexylbenzene-1,3-dicarbonitrile
CID 54303199
5-hydroxy-2-pentylbenzonitrile
CID 20571558
5,8-diheptylnaphthalene-2,3-dicarbonitrile
CID 10738197
5-(7,7-diphenylheptyl)-2-pentylbenzonitrile
CID 57151208
4-(2-pentylphenyl)benzonitrile
CID 69050973
1,1'-biphenyl;hexadecane
CID 173308514
2-octylazulene
CID 101406191
1-pentadecyl-4-phenylbenzene
CID 57166115

Frequently Asked Questions

What is the IUPAC name of 2-pentyl-4-phenylbenzonitrile?
The IUPAC name of 2-pentyl-4-phenylbenzonitrile (CID 102014147) is 2-pentyl-4-phenylbenzonitrile.
What is the SMILES notation for 2-pentyl-4-phenylbenzonitrile?
The canonical SMILES for 2-pentyl-4-phenylbenzonitrile is CCCCCc1cc(-c2ccccc2)ccc1C#N.
What is the InChIKey of 2-pentyl-4-phenylbenzonitrile?
The InChIKey is MYMNXRVCIVQSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-2-3-5-10-16-13-17(11-12-18(16)14-19)15-8-6-4-7-9-15/h4,6-9,11-13H,2-3,5,10H2,1H3.
What are the key properties of 2-pentyl-4-phenylbenzonitrile?
2-pentyl-4-phenylbenzonitrile 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 2-pentyl-4-phenylbenzonitrile is sourced from PubChem (CID 102014147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).