1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene

C18H21BrO2 — CID 63443435

IUPAC1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Br)c2cccc(C)c2C)cc1OC
InChIInChI=1S/C18H21BrO2/c1-11-7-6-8-14(13(11)3)18(19)15-10-17(21-5)16(20-4)9-12(15)2/h6-10,18H,1-5H3
InChIKeyFXVQVSDDUPNBGT-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.11
Rot. Bonds4

About 1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene

1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene (PubChem CID 63443435) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
PubChem CID63443435
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Br)c2cccc(C)c2C)cc1OC
InChIInChI=1S/C18H21BrO2/c1-11-7-6-8-14(13(11)3)18(19)15-10-17(21-5)16(20-4)9-12(15)2/h6-10,18H,1-5H3
InChIKeyFXVQVSDDUPNBGT-UHFFFAOYSA-N
XLogP5.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.11
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-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63435134
1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene
CID 63443103
1-[bromo-(2,5-dimethylphenyl)methyl]-2,3-dimethylbenzene
CID 63442341
(2-bromo-4,5-dimethoxyphenyl)-(2,3-dimethylphenyl)methanol
CID 61087207
1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443811
1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319692
2-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]furan
CID 61096008
1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene
CID 55198176
3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 61096009
1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443430
2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 107964738
(4-bromo-2-methoxyphenyl)-(2,3-dimethylphenyl)methanol
CID 115791553

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene (CID 63443435) is 1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene is COc1cc(C)c(C(Br)c2cccc(C)c2C)cc1OC.
What is the InChIKey of 1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The InChIKey is FXVQVSDDUPNBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-11-7-6-8-14(13(11)3)18(19)15-10-17(21-5)16(20-4)9-12(15)2/h6-10,18H,1-5H3.
What are the key properties of 1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene has a molecular weight of 349.27 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 63443435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).