3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile

C13H17NO — CID 116927391

IUPAC3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
SMILESCOc1cc(C)c(CCC#N)c(C)c1C
InChIInChI=1S/C13H17NO/c1-9-8-13(15-4)11(3)10(2)12(9)6-5-7-14/h8H,5-6H2,1-4H3
InChIKeyDBCAMOXJYNCSMZ-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.08
Rot. Bonds3

About 3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile

3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile (PubChem CID 116927391) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
PubChem CID116927391
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
SMILESCOc1cc(C)c(CCC#N)c(C)c1C
InChIInChI=1S/C13H17NO/c1-9-8-13(15-4)11(3)10(2)12(9)6-5-7-14/h8H,5-6H2,1-4H3
InChIKeyDBCAMOXJYNCSMZ-UHFFFAOYSA-N
XLogP3.08
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
CID 116851197
2-cyano-N-[(4-methoxy-2,3,6-trimethylphenyl)methyl]acetamide
CID 115173142
N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine
CID 115215127
N'-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N'-methylmethanediamine
CID 115226303
4-(4-methoxy-2,6-dimethylphenyl)butanenitrile
CID 83940113
2-(4-methoxy-2,3,6-trimethylphenyl)ethylurea
CID 115168578
3-(5-chloro-2-fluoro-6-methoxy-3-methylphenyl)propanenitrile
CID 84791711
3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile
CID 68530926
1-(4-methoxy-2,3,6-trimethylphenyl)propan-2-ol
CID 117114494
2-(2-cyanoethyl)-3-methoxy-6-methylbenzoic acid
CID 82158655
2-cyano-N-(4-methoxy-2,3,6-trimethylphenyl)-N-methylacetamide
CID 115173052
N-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194169

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile?
The IUPAC name of 3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile (CID 116927391) is 3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile.
What is the SMILES notation for 3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile?
The canonical SMILES for 3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile is COc1cc(C)c(CCC#N)c(C)c1C.
What is the InChIKey of 3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile?
The InChIKey is DBCAMOXJYNCSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-9-8-13(15-4)11(3)10(2)12(9)6-5-7-14/h8H,5-6H2,1-4H3.
What are the key properties of 3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile?
3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile has a molecular weight of 203.28 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile is sourced from PubChem (CID 116927391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).