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

C19H23Br — CID 63442265

IUPAC3-[bromo-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene
SMILESCc1ccc(C(Br)c2c(C)c(C)cc(C)c2C)cc1C
InChIInChI=1S/C19H23Br/c1-11-7-8-17(10-12(11)2)19(20)18-15(5)13(3)9-14(4)16(18)6/h7-10,19H,1-6H3
InChIKeyRCPYVGWSJYWMTC-UHFFFAOYSA-N
MW331.30 g/mol
LogP6.02
Rot. Bonds2

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

3-[bromo-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene (PubChem CID 63442265) has the molecular formula C19H23Br and a molecular weight of 331.30 g/mol. Its IUPAC name is 3-[bromo-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-[bromo-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene
PubChem CID63442265
Molecular FormulaC19H23Br
Molecular Weight331.30 g/mol
Exact Mass330.10
IUPAC Name3-[bromo-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene
SMILESCc1ccc(C(Br)c2c(C)c(C)cc(C)c2C)cc1C
InChIInChI=1S/C19H23Br/c1-11-7-8-17(10-12(11)2)19(20)18-15(5)13(3)9-14(4)16(18)6/h7-10,19H,1-6H3
InChIKeyRCPYVGWSJYWMTC-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.30
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene
CID 55197972
3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 107991664
3-[bromo-(3,5-dibromophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 107980891
3-[bromo-(3,5-dichlorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63442400
3-[bromo-(4-ethoxyphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63442220
3-[bromo-(2,3,5,6-tetramethylphenyl)methyl]thiophene
CID 63442261
4-(1-bromo-2-methylpropyl)-1,2-dimethylbenzene
CID 63436116
2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene
CID 63435676
1-[chloro-(3,4-dimethylphenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63429571
4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene
CID 61085086
1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63438166
3-[bromo-(2-bromo-3-methylphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 107983519

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-[bromo-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene (CID 63442265) is 3-[bromo-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-[bromo-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-[bromo-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene is Cc1ccc(C(Br)c2c(C)c(C)cc(C)c2C)cc1C.
What is the InChIKey of 3-[bromo-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene?
The InChIKey is RCPYVGWSJYWMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Br/c1-11-7-8-17(10-12(11)2)19(20)18-15(5)13(3)9-14(4)16(18)6/h7-10,19H,1-6H3.
What are the key properties of 3-[bromo-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene?
3-[bromo-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene has a molecular weight of 331.30 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 63442265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).