4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile

C21H25NO3 — CID 134322082

IUPAC4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile
SMILESCOc1cc(OC)c(CC(C)C)c(OC)c1Cc1ccc(C#N)cc1
InChIInChI=1S/C21H25NO3/c1-14(2)10-17-19(23-3)12-20(24-4)18(21(17)25-5)11-15-6-8-16(13-22)9-7-15/h6-9,12,14H,10-11H2,1-5H3
InChIKeyLEVOMGORUMZJAK-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.37
Rot. Bonds7

About 4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile

4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile (PubChem CID 134322082) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile
PubChem CID134322082
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile
SMILESCOc1cc(OC)c(CC(C)C)c(OC)c1Cc1ccc(C#N)cc1
InChIInChI=1S/C21H25NO3/c1-14(2)10-17-19(23-3)12-20(24-4)18(21(17)25-5)11-15-6-8-16(13-22)9-7-15/h6-9,12,14H,10-11H2,1-5H3
InChIKeyLEVOMGORUMZJAK-UHFFFAOYSA-N
XLogP4.37
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[7-[(4-cyanophenyl)methyl]-5,8-dimethoxynaphthalen-1-yl]methyl]benzonitrile
CID 10621934
1-[(4-cyano-3-methoxyphenyl)methyl]pyridin-1-ium-4-carbonitrile
CID 132819550
4-(2,3,4,6-tetramethoxyphenyl)benzonitrile
CID 11771002
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
4-[(1R)-1-aminoethyl]-3-methoxybenzonitrile
CID 130815780
4-(1-aminoethyl)-3-methoxybenzonitrile
CID 130000093
2-[2-methoxy-4-(2-methylpropyl)phenyl]acetonitrile
CID 54516875
4-(2-hydroxypropyl)benzonitrile
CID 66671297
3-(2-hydroxypropyl)-4,5-dimethoxybenzonitrile
CID 117315583
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]benzonitrile
CID 42957834
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile?
The IUPAC name of 4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile (CID 134322082) is 4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile?
The canonical SMILES for 4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile is COc1cc(OC)c(CC(C)C)c(OC)c1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile?
The InChIKey is LEVOMGORUMZJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14(2)10-17-19(23-3)12-20(24-4)18(21(17)25-5)11-15-6-8-16(13-22)9-7-15/h6-9,12,14H,10-11H2,1-5H3.
What are the key properties of 4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile?
4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile has a molecular weight of 339.44 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4,6-trimethoxy-3-(2-methylpropyl)phenyl]methyl]benzonitrile is sourced from PubChem (CID 134322082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).