4-[4-(octylamino)phenyl]benzonitrile

C21H26N2 — CID 14384820

IUPAC4-[4-(octylamino)phenyl]benzonitrile
SMILESCCCCCCCCNc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H26N2/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19/h8-15,23H,2-7,16H2,1H3
InChIKeyILQQWLXXUVKSAN-UHFFFAOYSA-N
MW306.45 g/mol
LogP6.00
Rot. Bonds9

About 4-[4-(octylamino)phenyl]benzonitrile

4-[4-(octylamino)phenyl]benzonitrile (PubChem CID 14384820) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 4-[4-(octylamino)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(octylamino)phenyl]benzonitrile
PubChem CID14384820
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name4-[4-(octylamino)phenyl]benzonitrile
SMILESCCCCCCCCNc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H26N2/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19/h8-15,23H,2-7,16H2,1H3
InChIKeyILQQWLXXUVKSAN-UHFFFAOYSA-N
XLogP6.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(octylamino)phenyl]benzonitrile?
The IUPAC name of 4-[4-(octylamino)phenyl]benzonitrile (CID 14384820) is 4-[4-(octylamino)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(octylamino)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(octylamino)phenyl]benzonitrile is CCCCCCCCNc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-(octylamino)phenyl]benzonitrile?
The InChIKey is ILQQWLXXUVKSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19/h8-15,23H,2-7,16H2,1H3.
What are the key properties of 4-[4-(octylamino)phenyl]benzonitrile?
4-[4-(octylamino)phenyl]benzonitrile has a molecular weight of 306.45 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(octylamino)phenyl]benzonitrile is sourced from PubChem (CID 14384820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).