3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile

C17H17NO — CID 65472094

IUPAC3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile
SMILESCc1ccc(COc2c(C)cc(C#N)cc2C)cc1
InChIInChI=1S/C17H17NO/c1-12-4-6-15(7-5-12)11-19-17-13(2)8-16(10-18)9-14(17)3/h4-9H,11H2,1-3H3
InChIKeyXSZDLLNXXDYBIJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP4.06
Rot. Bonds3

About 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile

3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile (PubChem CID 65472094) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile
PubChem CID65472094
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile
SMILESCc1ccc(COc2c(C)cc(C#N)cc2C)cc1
InChIInChI=1S/C17H17NO/c1-12-4-6-15(7-5-12)11-19-17-13(2)8-16(10-18)9-14(17)3/h4-9H,11H2,1-3H3
InChIKeyXSZDLLNXXDYBIJ-UHFFFAOYSA-N
XLogP4.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65477803
4-[(2,5-dimethylphenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65470169
4-[[2-[(4-cyanophenyl)methoxy]-4-methylphenoxy]methyl]benzonitrile
CID 143291825
4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid
CID 171802044
3,5-dimethyl-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile
CID 82866204
3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303
(4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate
CID 7997786
4-[(4-chloro-2-pyridinyl)methoxy]-3,5-dimethylbenzonitrile
CID 79245492
4-[(3-chlorothiophen-2-yl)methoxy]-3,5-dimethylbenzonitrile
CID 112749374
4-[(2-chloro-3-pyridinyl)methoxy]-3,5-dimethylbenzonitrile
CID 65472278
methyl 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzoate
CID 99965462
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile?
The IUPAC name of 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile (CID 65472094) is 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile is Cc1ccc(COc2c(C)cc(C#N)cc2C)cc1.
What is the InChIKey of 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile?
The InChIKey is XSZDLLNXXDYBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-12-4-6-15(7-5-12)11-19-17-13(2)8-16(10-18)9-14(17)3/h4-9H,11H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile?
3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile is sourced from PubChem (CID 65472094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).