4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile

C18H19NO — CID 22688342

IUPAC4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
SMILESCc1cc(OCc2ccc(C#N)cc2)ccc1C(C)C
InChIInChI=1S/C18H19NO/c1-13(2)18-9-8-17(10-14(18)3)20-12-16-6-4-15(11-19)5-7-16/h4-10,13H,12H2,1-3H3
InChIKeyORBJPEHKPUBHDF-UHFFFAOYSA-N
MW265.36 g/mol
LogP4.57
Rot. Bonds4

About 4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile

4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile (PubChem CID 22688342) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
PubChem CID22688342
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
SMILESCc1cc(OCc2ccc(C#N)cc2)ccc1C(C)C
InChIInChI=1S/C18H19NO/c1-13(2)18-9-8-17(10-14(18)3)20-12-16-6-4-15(11-19)5-7-16/h4-10,13H,12H2,1-3H3
InChIKeyORBJPEHKPUBHDF-UHFFFAOYSA-N
XLogP4.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-chloro-3-methylphenoxy)methyl]benzonitrile
CID 22688362
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688246
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanenitrile
CID 43367430
4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688418
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
3-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyridine-2-carbonitrile
CID 62920781
4-[(7-hydroxynaphthalen-2-yl)oxymethyl]benzonitrile
CID 43326483
4-[(4-iodophenoxy)methyl]benzonitrile
CID 7694615
4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile
CID 43141537
3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
CID 43657439
4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile
CID 63639624

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile?
The IUPAC name of 4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile (CID 22688342) is 4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile?
The canonical SMILES for 4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile is Cc1cc(OCc2ccc(C#N)cc2)ccc1C(C)C.
What is the InChIKey of 4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile?
The InChIKey is ORBJPEHKPUBHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-13(2)18-9-8-17(10-14(18)3)20-12-16-6-4-15(11-19)5-7-16/h4-10,13H,12H2,1-3H3.
What are the key properties of 4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile?
4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile has a molecular weight of 265.36 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 22688342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).