3-(2-ethylhexyl)-2-phenylbenzonitrile

C21H25N — CID 91192220

IUPAC3-(2-ethylhexyl)-2-phenylbenzonitrile
SMILESCCCCC(CC)Cc1cccc(C#N)c1-c1ccccc1
InChIInChI=1S/C21H25N/c1-3-5-10-17(4-2)15-19-13-9-14-20(16-22)21(19)18-11-7-6-8-12-18/h6-9,11-14,17H,3-5,10,15H2,1-2H3
InChIKeyDBPUECVOAAQIJN-UHFFFAOYSA-N
MW291.44 g/mol
LogP5.98
Rot. Bonds7

About 3-(2-ethylhexyl)-2-phenylbenzonitrile

3-(2-ethylhexyl)-2-phenylbenzonitrile (PubChem CID 91192220) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-(2-ethylhexyl)-2-phenylbenzonitrile.

Molecular Properties

Compound Name3-(2-ethylhexyl)-2-phenylbenzonitrile
PubChem CID91192220
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name3-(2-ethylhexyl)-2-phenylbenzonitrile
SMILESCCCCC(CC)Cc1cccc(C#N)c1-c1ccccc1
InChIInChI=1S/C21H25N/c1-3-5-10-17(4-2)15-19-13-9-14-20(16-22)21(19)18-11-7-6-8-12-18/h6-9,11-14,17H,3-5,10,15H2,1-2H3
InChIKeyDBPUECVOAAQIJN-UHFFFAOYSA-N
XLogP5.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)-2-phenylbenzonitrile?
The IUPAC name of 3-(2-ethylhexyl)-2-phenylbenzonitrile (CID 91192220) is 3-(2-ethylhexyl)-2-phenylbenzonitrile.
What is the SMILES notation for 3-(2-ethylhexyl)-2-phenylbenzonitrile?
The canonical SMILES for 3-(2-ethylhexyl)-2-phenylbenzonitrile is CCCCC(CC)Cc1cccc(C#N)c1-c1ccccc1.
What is the InChIKey of 3-(2-ethylhexyl)-2-phenylbenzonitrile?
The InChIKey is DBPUECVOAAQIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N/c1-3-5-10-17(4-2)15-19-13-9-14-20(16-22)21(19)18-11-7-6-8-12-18/h6-9,11-14,17H,3-5,10,15H2,1-2H3.
What are the key properties of 3-(2-ethylhexyl)-2-phenylbenzonitrile?
3-(2-ethylhexyl)-2-phenylbenzonitrile has a molecular weight of 291.44 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)-2-phenylbenzonitrile is sourced from PubChem (CID 91192220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).