3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile

C20H20N2O — CID 82140951

IUPAC3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile
SMILESCOc1ccc(C(C)C)cc1C(C#N)Cc1cccc(C#N)c1
InChIInChI=1S/C20H20N2O/c1-14(2)17-7-8-20(23-3)19(11-17)18(13-22)10-15-5-4-6-16(9-15)12-21/h4-9,11,14,18H,10H2,1-3H3
InChIKeyHEQFDYWSYDEOGA-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.54
Rot. Bonds5

About 3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile

3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile (PubChem CID 82140951) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile
PubChem CID82140951
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile
SMILESCOc1ccc(C(C)C)cc1C(C#N)Cc1cccc(C#N)c1
InChIInChI=1S/C20H20N2O/c1-14(2)17-7-8-20(23-3)19(11-17)18(13-22)10-15-5-4-6-16(9-15)12-21/h4-9,11,14,18H,10H2,1-3H3
InChIKeyHEQFDYWSYDEOGA-UHFFFAOYSA-N
XLogP4.54
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-cyano-2-(2-methoxy-5-methylphenyl)ethyl]benzonitrile
CID 82140953
3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 82140909
3-[2-cyano-2-(2-fluorophenyl)ethyl]benzonitrile
CID 82140928
4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112519287
3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 60878074
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-[1-cyano-2-(5-fluoro-2-methoxyphenyl)ethyl]benzonitrile
CID 82141934
3-[3-amino-2-(5-fluoro-2-methoxyphenyl)propyl]benzonitrile
CID 82140996
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[3-(dimethylamino)phenyl]-2-(2-methoxyphenyl)propanenitrile
CID 82141211
3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140609
4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid
CID 82140925

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile?
The IUPAC name of 3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile (CID 82140951) is 3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile.
What is the SMILES notation for 3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile?
The canonical SMILES for 3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile is COc1ccc(C(C)C)cc1C(C#N)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile?
The InChIKey is HEQFDYWSYDEOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-14(2)17-7-8-20(23-3)19(11-17)18(13-22)10-15-5-4-6-16(9-15)12-21/h4-9,11,14,18H,10H2,1-3H3.
What are the key properties of 3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile?
3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile has a molecular weight of 304.39 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile is sourced from PubChem (CID 82140951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).