2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile

C14H19NO3 — CID 116927675

IUPAC2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile
SMILESCOc1cc(OC)c(CC(C)(C)C#N)c(OC)c1
InChIInChI=1S/C14H19NO3/c1-14(2,9-15)8-11-12(17-4)6-10(16-3)7-13(11)18-5/h6-7H,8H2,1-5H3
InChIKeyVLINLHWYYXPWQR-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.80
Rot. Bonds5

About 2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile

2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile (PubChem CID 116927675) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile
PubChem CID116927675
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile
SMILESCOc1cc(OC)c(CC(C)(C)C#N)c(OC)c1
InChIInChI=1S/C14H19NO3/c1-14(2,9-15)8-11-12(17-4)6-10(16-3)7-13(11)18-5/h6-7H,8H2,1-5H3
InChIKeyVLINLHWYYXPWQR-UHFFFAOYSA-N
XLogP2.80
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4,6-trimethoxyphenyl)methylamino]acetonitrile
CID 115131011
2-(2,4-dimethoxy-6-methylphenyl)acetonitrile
CID 42638625
4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile
CID 65247502
3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 65379304
2-(1,1-difluoroethyl)-1,3,5-trimethoxybenzene
CID 116841570
2-(iodomethyl)-1,3,5-trimethoxybenzene
CID 10946751
(2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride
CID 141395494
3-[methyl-[(2,4,6-trimethoxyphenyl)methyl]amino]propanenitrile
CID 115231000
2-(2,2-dimethylpropyl)-1,3-dimethoxy-5-methylbenzene
CID 59743812
2-(2,4,6-trimethoxyphenyl)propane-1,2-diamine
CID 116855607
4-(2,4-dimethoxy-6-methylphenyl)-3,3-dimethylbutan-1-amine
CID 116925176
2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 82131291

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile?
The IUPAC name of 2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile (CID 116927675) is 2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile is COc1cc(OC)c(CC(C)(C)C#N)c(OC)c1.
What is the InChIKey of 2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile?
The InChIKey is VLINLHWYYXPWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,9-15)8-11-12(17-4)6-10(16-3)7-13(11)18-5/h6-7H,8H2,1-5H3.
What are the key properties of 2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile?
2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile has a molecular weight of 249.31 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,4,6-trimethoxyphenyl)propanenitrile is sourced from PubChem (CID 116927675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).