2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile

C17H16BrNO — CID 22688304

IUPAC2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile
SMILESCc1cc(Br)c(C)c(C)c1OCc1ccccc1C#N
InChIInChI=1S/C17H16BrNO/c1-11-8-16(18)12(2)13(3)17(11)20-10-15-7-5-4-6-14(15)9-19/h4-8H,10H2,1-3H3
InChIKeyJPJXXKLSJXYWKX-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.83
Rot. Bonds3

About 2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile

2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile (PubChem CID 22688304) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile
PubChem CID22688304
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile
SMILESCc1cc(Br)c(C)c(C)c1OCc1ccccc1C#N
InChIInChI=1S/C17H16BrNO/c1-11-8-16(18)12(2)13(3)17(11)20-10-15-7-5-4-6-14(15)9-19/h4-8H,10H2,1-3H3
InChIKeyJPJXXKLSJXYWKX-UHFFFAOYSA-N
XLogP4.83
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(4-bromo-2,3,6-trimethylphenoxy)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

2-[(4-bromo-2,6-dimethylphenoxy)methyl]benzonitrile
CID 22688264
2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107741779
2-[[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]methyl]benzonitrile
CID 115962742
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile
CID 22688294
2-[[2-(bromomethyl)-6-ethoxyphenoxy]methyl]benzonitrile
CID 43366847
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 63050960
2-[[2-(ethylaminomethyl)-6-methylphenoxy]methyl]benzonitrile
CID 115952624
2-[(2,6-dichlorophenoxy)methyl]benzonitrile
CID 22688283
2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
CID 65217468
2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688246
1-bromo-4-ethoxy-2,3,5-trimethylbenzene
CID 143804486

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile?
The IUPAC name of 2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile (CID 22688304) is 2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile?
The canonical SMILES for 2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile is Cc1cc(Br)c(C)c(C)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile?
The InChIKey is JPJXXKLSJXYWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-11-8-16(18)12(2)13(3)17(11)20-10-15-7-5-4-6-14(15)9-19/h4-8H,10H2,1-3H3.
What are the key properties of 2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile?
2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile has a molecular weight of 330.23 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 22688304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).