5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile

C17H16BrNO2 — CID 115956914

IUPAC5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(COc2c(C)cccc2CBr)cc1C#N
InChIInChI=1S/C17H16BrNO2/c1-12-4-3-5-14(9-18)17(12)21-11-13-6-7-16(20-2)15(8-13)10-19/h3-8H,9,11H2,1-2H3
InChIKeyYHHAFZCMIDGQNZ-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.35
Rot. Bonds5

About 5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile

5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile (PubChem CID 115956914) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile
PubChem CID115956914
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(COc2c(C)cccc2CBr)cc1C#N
InChIInChI=1S/C17H16BrNO2/c1-12-4-3-5-14(9-18)17(12)21-11-13-6-7-16(20-2)15(8-13)10-19/h3-8H,9,11H2,1-2H3
InChIKeyYHHAFZCMIDGQNZ-UHFFFAOYSA-N
XLogP4.35
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile 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

1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene
CID 115956901
4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106792262
5-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339533
2-bromo-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1-methoxybenzene
CID 115956472
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 114320911
2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile
CID 107882453
4-[[2-(bromomethyl)-6-methylphenoxy]methyl]phenol
CID 112614206
2-methoxy-5-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 65341087
5-[(3-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344295
5-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344467
5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339485
[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methylphenyl]methanol
CID 115956147

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile (CID 115956914) is 5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile is COc1ccc(COc2c(C)cccc2CBr)cc1C#N.
What is the InChIKey of 5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile?
The InChIKey is YHHAFZCMIDGQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-12-4-3-5-14(9-18)17(12)21-11-13-6-7-16(20-2)15(8-13)10-19/h3-8H,9,11H2,1-2H3.
What are the key properties of 5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile?
5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile has a molecular weight of 346.22 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 115956914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).