1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene

C17H19BrO3 — CID 115956901

IUPAC1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene
SMILESCOc1ccc(COc2c(C)cccc2CBr)cc1OC
InChIInChI=1S/C17H19BrO3/c1-12-5-4-6-14(10-18)17(12)21-11-13-7-8-15(19-2)16(9-13)20-3/h4-9H,10-11H2,1-3H3
InChIKeyNLQZXUXZCOBRPY-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.49
Rot. Bonds6

About 1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene

1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene (PubChem CID 115956901) has the molecular formula C17H19BrO3 and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene
PubChem CID115956901
Molecular FormulaC17H19BrO3
Molecular Weight351.24 g/mol
Exact Mass350.05
IUPAC Name1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene
SMILESCOc1ccc(COc2c(C)cccc2CBr)cc1OC
InChIInChI=1S/C17H19BrO3/c1-12-5-4-6-14(10-18)17(12)21-11-13-7-8-15(19-2)16(9-13)20-3/h4-9H,10-11H2,1-3H3
InChIKeyNLQZXUXZCOBRPY-UHFFFAOYSA-N
XLogP4.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(bromomethyl)-6-methylphenoxy]methyl]-2-methoxybenzonitrile
CID 115956914
2-bromo-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-1-methoxybenzene
CID 115956472
4-[[2-(bromomethyl)-6-methylphenoxy]methyl]phenol
CID 112614206
[2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methylphenyl]methanol
CID 115956147
1-(bromomethyl)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 115956849
4-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106792262
[2-[(3,4-dimethoxyphenyl)methoxy]-3-fluorophenyl]methanol
CID 115956347
5-(bromomethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methoxy]benzene
CID 43516816
2-bromo-4-[(2,6-dimethoxyphenoxy)methyl]-1-methoxybenzene
CID 60673478
2-[[2-(bromomethyl)-6-methylphenoxy]methyl]-6-methoxypyridine
CID 112614202
1-(bromomethyl)-2-[(2,6-dichlorophenyl)methoxy]-3-methylbenzene
CID 112614167
1-[2-[(3,4-dimethylphenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 115952132

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene?
The IUPAC name of 1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene (CID 115956901) is 1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene.
What is the SMILES notation for 1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene?
The canonical SMILES for 1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene is COc1ccc(COc2c(C)cccc2CBr)cc1OC.
What is the InChIKey of 1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene?
The InChIKey is NLQZXUXZCOBRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO3/c1-12-5-4-6-14(10-18)17(12)21-11-13-7-8-15(19-2)16(9-13)20-3/h4-9H,10-11H2,1-3H3.
What are the key properties of 1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene?
1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene has a molecular weight of 351.24 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-[(3,4-dimethoxyphenyl)methoxy]-3-methylbenzene is sourced from PubChem (CID 115956901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).