1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene

C17H19BrO — CID 63443103

IUPAC1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene
SMILESCOc1ccc(C(Br)c2cccc(C)c2C)cc1C
InChIInChI=1S/C17H19BrO/c1-11-6-5-7-15(13(11)3)17(18)14-8-9-16(19-4)12(2)10-14/h5-10,17H,1-4H3
InChIKeyMCTYIRIIWOIWAJ-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.10
Rot. Bonds3

About 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene

1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene (PubChem CID 63443103) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene
PubChem CID63443103
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene
SMILESCOc1ccc(C(Br)c2cccc(C)c2C)cc1C
InChIInChI=1S/C17H19BrO/c1-11-6-5-7-15(13(11)3)17(18)14-8-9-16(19-4)12(2)10-14/h5-10,17H,1-4H3
InChIKeyMCTYIRIIWOIWAJ-UHFFFAOYSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.24
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene
CID 114023996
1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene
CID 55198176
1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443435
1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluoro-3-methylbenzene
CID 81477672
4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene
CID 61097388
1-[bromo-(4-chlorophenyl)methyl]-2,3-dimethylbenzene
CID 63437033
4-[chloro-(2-methylphenyl)methyl]-1-methoxy-2-methylbenzene
CID 63434748
4-(1-bromo-2-methylpropyl)-1-methoxy-2-methylbenzene
CID 61097588
4-bromo-2-[bromo-(4-methoxy-3-methylphenyl)methyl]-1-chlorobenzene
CID 63442964
5-[bromo-(2,3-dimethylphenyl)methyl]-1,3-dihydro-2-benzofuran
CID 63021319
1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene
CID 63442839
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-fluoro-1-methoxybenzene
CID 63441261

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene?
The IUPAC name of 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene (CID 63443103) is 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene.
What is the SMILES notation for 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene?
The canonical SMILES for 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene is COc1ccc(C(Br)c2cccc(C)c2C)cc1C.
What is the InChIKey of 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene?
The InChIKey is MCTYIRIIWOIWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO/c1-11-6-5-7-15(13(11)3)17(18)14-8-9-16(19-4)12(2)10-14/h5-10,17H,1-4H3.
What are the key properties of 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene?
1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene has a molecular weight of 319.24 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbenzene is sourced from PubChem (CID 63443103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).