4-[(2-butan-2-ylphenoxy)methyl]benzonitrile

C18H19NO — CID 43081608

IUPAC4-[(2-butan-2-ylphenoxy)methyl]benzonitrile
SMILESCCC(C)c1ccccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C18H19NO/c1-3-14(2)17-6-4-5-7-18(17)20-13-16-10-8-15(12-19)9-11-16/h4-11,14H,3,13H2,1-2H3
InChIKeyGXBSLQFNGOPZIQ-UHFFFAOYSA-N
MW265.36 g/mol
LogP4.65
Rot. Bonds5

About 4-[(2-butan-2-ylphenoxy)methyl]benzonitrile

4-[(2-butan-2-ylphenoxy)methyl]benzonitrile (PubChem CID 43081608) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[(2-butan-2-ylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-butan-2-ylphenoxy)methyl]benzonitrile
PubChem CID43081608
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name4-[(2-butan-2-ylphenoxy)methyl]benzonitrile
SMILESCCC(C)c1ccccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C18H19NO/c1-3-14(2)17-6-4-5-7-18(17)20-13-16-10-8-15(12-19)9-11-16/h4-11,14H,3,13H2,1-2H3
InChIKeyGXBSLQFNGOPZIQ-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

Analyze 4-[(2-butan-2-ylphenoxy)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-butan-2-ylphenoxy)methyl]-3-fluorobenzonitrile
CID 43080958
2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43080642
2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903266
2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline
CID 115557453
5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline
CID 43349954
5-[(2-butan-2-ylphenoxy)methyl]-2-methoxyaniline
CID 43111870
4-[[2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
CID 60882909
3-[[2-[(1R)-1-hydroxypropyl]phenoxy]methyl]benzonitrile
CID 63365245
3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60879214
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
CID 78937287
4-[[4-methyl-2-[1-(methylamino)ethyl]phenoxy]methyl]benzonitrile
CID 60889996
2-(2-butan-2-ylphenoxy)ethanolate
CID 164822470

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butan-2-ylphenoxy)methyl]benzonitrile?
The IUPAC name of 4-[(2-butan-2-ylphenoxy)methyl]benzonitrile (CID 43081608) is 4-[(2-butan-2-ylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-butan-2-ylphenoxy)methyl]benzonitrile?
The canonical SMILES for 4-[(2-butan-2-ylphenoxy)methyl]benzonitrile is CCC(C)c1ccccc1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2-butan-2-ylphenoxy)methyl]benzonitrile?
The InChIKey is GXBSLQFNGOPZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-3-14(2)17-6-4-5-7-18(17)20-13-16-10-8-15(12-19)9-11-16/h4-11,14H,3,13H2,1-2H3.
What are the key properties of 4-[(2-butan-2-ylphenoxy)methyl]benzonitrile?
4-[(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 4-[(2-butan-2-ylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 43081608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).