4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile

C19H18N2 — CID 82140089

IUPAC4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile
SMILESCC(C)c1ccc(CC(C#N)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H18N2/c1-14(2)17-7-3-15(4-8-17)11-19(13-21)18-9-5-16(12-20)6-10-18/h3-10,14,19H,11H2,1-2H3
InChIKeyIVSIKYIQALIFEJ-UHFFFAOYSA-N
MW274.37 g/mol
LogP4.53
Rot. Bonds4

About 4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile

4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile (PubChem CID 82140089) has the molecular formula C19H18N2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile
PubChem CID82140089
Molecular FormulaC19H18N2
Molecular Weight274.37 g/mol
Exact Mass274.15
IUPAC Name4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile
SMILESCC(C)c1ccc(CC(C#N)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H18N2/c1-14(2)17-7-3-15(4-8-17)11-19(13-21)18-9-5-16(12-20)6-10-18/h3-10,14,19H,11H2,1-2H3
InChIKeyIVSIKYIQALIFEJ-UHFFFAOYSA-N
XLogP4.53
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)-2-(4-propan-2-ylphenyl)propanenitrile
CID 82092276
3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141009
3-(4-ethylphenyl)-2-(4-methylphenyl)propanenitrile
CID 82087236
2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile
CID 82140092
4-(2-hydroxypropyl)benzonitrile
CID 66671297
5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid
CID 82140551
2,3-bis[4-(trifluoromethyl)phenyl]propanenitrile
CID 594365
3-(dimethylamino)-2-(4-propan-2-ylphenyl)propanenitrile
CID 82078866
2-(4-bromophenyl)-3-(4-ethoxyphenyl)propanenitrile
CID 82140783
4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile
CID 43677704
N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide
CID 46591553
4-(1-cyano-3-phenylpropyl)benzonitrile
CID 82137801

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile?
The IUPAC name of 4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile (CID 82140089) is 4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile?
The canonical SMILES for 4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile is CC(C)c1ccc(CC(C#N)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile?
The InChIKey is IVSIKYIQALIFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2/c1-14(2)17-7-3-15(4-8-17)11-19(13-21)18-9-5-16(12-20)6-10-18/h3-10,14,19H,11H2,1-2H3.
What are the key properties of 4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile?
4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile has a molecular weight of 274.37 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile is sourced from PubChem (CID 82140089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).