3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile

C21H25NO2 — CID 82140137

IUPAC3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile
SMILESCOc1ccc(OC)c(C(C#N)Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H25NO2/c1-21(2,3)17-8-6-15(7-9-17)12-16(14-22)19-13-18(23-4)10-11-20(19)24-5/h6-11,13,16H,12H2,1-5H3
InChIKeyIDZLQNKVHQPCRO-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.85
Rot. Bonds5

About 3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile

3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile (PubChem CID 82140137) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile
PubChem CID82140137
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile
SMILESCOc1ccc(OC)c(C(C#N)Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H25NO2/c1-21(2,3)17-8-6-15(7-9-17)12-16(14-22)19-13-18(23-4)10-11-20(19)24-5/h6-11,13,16H,12H2,1-5H3
InChIKeyIDZLQNKVHQPCRO-UHFFFAOYSA-N
XLogP4.85
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-tert-butylphenyl)-2-(3-chloro-4-methoxyphenyl)propanenitrile
CID 82140135
3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid
CID 82129347
3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140123
2-(3-ethyl-4-methoxyphenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140756
2-(5-tert-butyl-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 83975035
4-[2-cyano-2-(2-fluoro-3,5-dimethoxyphenyl)ethyl]benzonitrile
CID 58258175
4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid
CID 82139690
3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140609
2-(5-tert-butyl-2-methoxyphenyl)propanenitrile
CID 82079061
3-amino-3-(2,5-dimethoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940352
2-(2,5-dimethoxyphenyl)-2-ethoxyacetonitrile
CID 66072961
3-(3-ethyl-4-methoxyphenyl)-2-(2-methylphenyl)propanenitrile
CID 82141674

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile?
The IUPAC name of 3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile (CID 82140137) is 3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile is COc1ccc(OC)c(C(C#N)Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile?
The InChIKey is IDZLQNKVHQPCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-21(2,3)17-8-6-15(7-9-17)12-16(14-22)19-13-18(23-4)10-11-20(19)24-5/h6-11,13,16H,12H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile?
3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile has a molecular weight of 323.44 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile is sourced from PubChem (CID 82140137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).