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

C18H19NO — CID 43080642

IUPAC2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
SMILESCCC(C)c1ccccc1OCc1ccccc1C#N
InChIInChI=1S/C18H19NO/c1-3-14(2)17-10-6-7-11-18(17)20-13-16-9-5-4-8-15(16)12-19/h4-11,14H,3,13H2,1-2H3
InChIKeyMKXZQORWQFJXEZ-UHFFFAOYSA-N
MW265.36 g/mol
LogP4.65
Rot. Bonds5

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

2-[(2-butan-2-ylphenoxy)methyl]benzonitrile (PubChem CID 43080642) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-[(2-butan-2-ylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
PubChem CID43080642
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
SMILESCCC(C)c1ccccc1OCc1ccccc1C#N
InChIInChI=1S/C18H19NO/c1-3-14(2)17-10-6-7-11-18(17)20-13-16-9-5-4-8-15(16)12-19/h4-11,14H,3,13H2,1-2H3
InChIKeyMKXZQORWQFJXEZ-UHFFFAOYSA-N
XLogP4.65
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688243
2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903266
4-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43081608
4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile
CID 43080958
2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 63366051
2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile
CID 43366847
(2-cyanophenyl)methyl 2-(2-propan-2-ylphenoxy)acetate
CID 18283031
[2-[(2-cyanophenyl)methoxy]phenyl]boronic acid
CID 43145286
3-butan-2-yl-2-hydroxybenzonitrile
CID 67236185
2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
CID 65217468
3-[[2-[(1S)-1-hydroxypropyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 63364338
2-(2-butan-2-ylphenoxy)-3-chloropyridine-4-carbonitrile
CID 107058864

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butan-2-ylphenoxy)methyl]benzonitrile?
The IUPAC name of 2-[(2-butan-2-ylphenoxy)methyl]benzonitrile (CID 43080642) is 2-[(2-butan-2-ylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-[(2-butan-2-ylphenoxy)methyl]benzonitrile?
The canonical SMILES for 2-[(2-butan-2-ylphenoxy)methyl]benzonitrile is CCC(C)c1ccccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[(2-butan-2-ylphenoxy)methyl]benzonitrile?
The InChIKey is MKXZQORWQFJXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-3-14(2)17-10-6-7-11-18(17)20-13-16-9-5-4-8-15(16)12-19/h4-11,14H,3,13H2,1-2H3.
What are the key properties of 2-[(2-butan-2-ylphenoxy)methyl]benzonitrile?
2-[(2-butan-2-ylphenoxy)methyl]benzonitrile has a molecular weight of 265.36 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butan-2-ylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 43080642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).