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

C17H17NO — CID 22688243

IUPAC2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
SMILESCC(C)c1ccccc1OCc1ccccc1C#N
InChIInChI=1S/C17H17NO/c1-13(2)16-9-5-6-10-17(16)19-12-15-8-4-3-7-14(15)11-18/h3-10,13H,12H2,1-2H3
InChIKeyXPJPZTYKHGEGAF-UHFFFAOYSA-N
MW251.33 g/mol
LogP4.26
Rot. Bonds4

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

2-[(2-propan-2-ylphenoxy)methyl]benzonitrile (PubChem CID 22688243) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(2-propan-2-ylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
PubChem CID22688243
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
SMILESCC(C)c1ccccc1OCc1ccccc1C#N
InChIInChI=1S/C17H17NO/c1-13(2)16-9-5-6-10-17(16)19-12-15-8-4-3-7-14(15)11-18/h3-10,13H,12H2,1-2H3
InChIKeyXPJPZTYKHGEGAF-UHFFFAOYSA-N
XLogP4.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43080642
(2-cyanophenyl)methyl 2-(2-propan-2-ylphenoxy)acetate
CID 18283031
2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 63366051
2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
CID 65217468
[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid
CID 43145286
1-[(2-propan-2-ylphenoxy)methyl]naphthalene
CID 60627391
2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688246
2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile
CID 43366847
2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903266
2-[(2-propan-2-ylphenoxy)methyl]benzaldehyde
CID 87257554
2-[(2-propan-2-ylphenoxy)methyl]benzoic acid
CID 20987862
2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile
CID 122386147

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-ylphenoxy)methyl]benzonitrile?
The IUPAC name of 2-[(2-propan-2-ylphenoxy)methyl]benzonitrile (CID 22688243) is 2-[(2-propan-2-ylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-[(2-propan-2-ylphenoxy)methyl]benzonitrile?
The canonical SMILES for 2-[(2-propan-2-ylphenoxy)methyl]benzonitrile is CC(C)c1ccccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[(2-propan-2-ylphenoxy)methyl]benzonitrile?
The InChIKey is XPJPZTYKHGEGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-13(2)16-9-5-6-10-17(16)19-12-15-8-4-3-7-14(15)11-18/h3-10,13H,12H2,1-2H3.
What are the key properties of 2-[(2-propan-2-ylphenoxy)methyl]benzonitrile?
2-[(2-propan-2-ylphenoxy)methyl]benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-ylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 22688243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).