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

C17H19BrO2 — CID 63443811

IUPAC1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Br)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C17H19BrO2/c1-11-5-7-13(8-6-11)17(18)14-10-16(20-4)15(19-3)9-12(14)2/h5-10,17H,1-4H3
InChIKeyKPGNQCIFSOEAFB-UHFFFAOYSA-N
MW335.24 g/mol
LogP4.80
Rot. Bonds4

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

1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene (PubChem CID 63443811) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
PubChem CID63443811
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
SMILESCOc1cc(C)c(C(Br)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C17H19BrO2/c1-11-5-7-13(8-6-11)17(18)14-10-16(20-4)15(19-3)9-12(14)2/h5-10,17H,1-4H3
InChIKeyKPGNQCIFSOEAFB-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

3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 61096009
1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443435
1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443346
2-bromo-4-[bromo-(4-methylphenyl)methyl]-1-methoxybenzene
CID 63435883
2-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]furan
CID 61096008
1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447999
1-[bromo-(4-bromo-2-chlorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443430
1-(1-bromopropyl)-4,5-dimethoxy-2-methylbenzene
CID 61097408
(4-methylphenyl)-(2,4,5-trimethoxyphenyl)methanamine
CID 43121496
2-[bromo-(3,4-dimethoxyphenyl)methyl]-4-chloro-1-methylbenzene
CID 82890864
1-bromo-2-[bromo-(4-iodophenyl)methyl]-4,5-dimethoxybenzene
CID 63440645
1-[bromo-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 51340411

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene (CID 63443811) is 1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene is COc1cc(C)c(C(Br)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
The InChIKey is KPGNQCIFSOEAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2/c1-11-5-7-13(8-6-11)17(18)14-10-16(20-4)15(19-3)9-12(14)2/h5-10,17H,1-4H3.
What are the key properties of 1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene?
1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene 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-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 63443811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).