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

C18H19NO — CID 22688246

IUPAC2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
SMILESCc1cc(OCc2ccccc2C#N)ccc1C(C)C
InChIInChI=1S/C18H19NO/c1-13(2)18-9-8-17(10-14(18)3)20-12-16-7-5-4-6-15(16)11-19/h4-10,13H,12H2,1-3H3
InChIKeyRGZALKHSMHQVMN-UHFFFAOYSA-N
MW265.36 g/mol
LogP4.57
Rot. Bonds4

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

2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile (PubChem CID 22688246) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
PubChem CID22688246
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
SMILESCc1cc(OCc2ccccc2C#N)ccc1C(C)C
InChIInChI=1S/C18H19NO/c1-13(2)18-9-8-17(10-14(18)3)20-12-16-7-5-4-6-15(16)11-19/h4-10,13H,12H2,1-3H3
InChIKeyRGZALKHSMHQVMN-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

3-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyridine-2-carbonitrile
CID 62920781
2-[[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 107720579
4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688342
2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688243
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanenitrile
CID 43367430
2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
CID 65217468
2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643
4-[(2-cyanophenyl)methoxy]-2-fluorobenzonitrile
CID 78952814
3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22679948
2-[(3,5-dichlorophenoxy)methyl]benzonitrile
CID 22688290
3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 107115102
2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile
CID 58022209

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile?
The IUPAC name of 2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile (CID 22688246) is 2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile?
The canonical SMILES for 2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile is Cc1cc(OCc2ccccc2C#N)ccc1C(C)C.
What is the InChIKey of 2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile?
The InChIKey is RGZALKHSMHQVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-13(2)18-9-8-17(10-14(18)3)20-12-16-7-5-4-6-15(16)11-19/h4-10,13H,12H2,1-3H3.
What are the key properties of 2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile?
2-[(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 2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 22688246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).