1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene

C17H19BrO2 — CID 63438910

IUPAC1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene
SMILESCOc1cc(OC)cc(C(Br)c2ccc(C)cc2C)c1
InChIInChI=1S/C17H19BrO2/c1-11-5-6-16(12(2)7-11)17(18)13-8-14(19-3)10-15(9-13)20-4/h5-10,17H,1-4H3
InChIKeyPDGRDSREUDRJKP-UHFFFAOYSA-N
MW335.24 g/mol
LogP4.80
Rot. Bonds4

About 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene

1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene (PubChem CID 63438910) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene
PubChem CID63438910
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene
SMILESCOc1cc(OC)cc(C(Br)c2ccc(C)cc2C)c1
InChIInChI=1S/C17H19BrO2/c1-11-5-6-16(12(2)7-11)17(18)13-8-14(19-3)10-15(9-13)20-4/h5-10,17H,1-4H3
InChIKeyPDGRDSREUDRJKP-UHFFFAOYSA-N
XLogP4.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene
CID 63438319
1-[bromo-(3-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438702
1-[bromo-(3,5-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438831
1-[bromo-(2-methoxy-5-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438493
5-[bromo-(2-bromo-4-methylphenyl)methyl]-2-methoxy-1,3-dimethylbenzene
CID 83068657
2-bromo-6-[bromo-(2,4-dimethylphenyl)methyl]naphthalene
CID 115354342
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2,4-dimethylbenzene
CID 55199902
1-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,4-dimethylbenzene
CID 55197419
1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304368
1-[bromo-(3,4-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438789
1-[bromo-(2,4-dimethoxyphenyl)methyl]-3,5-dimethylbenzene
CID 63441977
1-[bromo(phenyl)methyl]-3-methoxy-5-methylbenzene
CID 58027393

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene?
The IUPAC name of 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene (CID 63438910) is 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene.
What is the SMILES notation for 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene?
The canonical SMILES for 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene is COc1cc(OC)cc(C(Br)c2ccc(C)cc2C)c1.
What is the InChIKey of 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene?
The InChIKey is PDGRDSREUDRJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2/c1-11-5-6-16(12(2)7-11)17(18)13-8-14(19-3)10-15(9-13)20-4/h5-10,17H,1-4H3.
What are the key properties of 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene?
1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene has a molecular weight of 335.24 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3,5-dimethoxyphenyl)methyl]-2,4-dimethylbenzene is sourced from PubChem (CID 63438910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).