2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene

C18H20Br2 — CID 79455964

IUPAC2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(CBr)(CBr)c2ccccc2)c1
InChIInChI=1S/C18H20Br2/c1-14-8-9-15(2)16(10-14)11-18(12-19,13-20)17-6-4-3-5-7-17/h3-10H,11-13H2,1-2H3
InChIKeyKNPUEIWRPPHEEM-UHFFFAOYSA-N
MW396.17 g/mol
LogP5.57
Rot. Bonds5

About 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene

2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene (PubChem CID 79455964) has the molecular formula C18H20Br2 and a molecular weight of 396.17 g/mol. Its IUPAC name is 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene
PubChem CID79455964
Molecular FormulaC18H20Br2
Molecular Weight396.17 g/mol
Exact Mass393.99
IUPAC Name2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(CBr)(CBr)c2ccccc2)c1
InChIInChI=1S/C18H20Br2/c1-14-8-9-15(2)16(10-14)11-18(12-19,13-20)17-6-4-3-5-7-17/h3-10H,11-13H2,1-2H3
InChIKeyKNPUEIWRPPHEEM-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.17
LogP ≤ 55.57
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-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,4-dimethylbenzene
CID 79447240
2-[(2,5-dimethylphenyl)methyl]-2-phenylbutan-1-amine
CID 63522869
2-[(2,5-dimethylphenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 79444429
1-(2,5-dimethylphenyl)-2-phenylbutan-2-amine
CID 61481647
2-[2,2-bis(bromomethyl)-4-methylpentyl]-1,4-dimethylbenzene
CID 79452952
2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376149
1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-2,3-difluorobenzene
CID 79455962
1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene
CID 114350011
1-[3-bromo-2-(bromomethyl)-2-(4-methylphenyl)propyl]-4-fluoro-2-methylbenzene
CID 114350007
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-difluorobenzene
CID 79455643
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dichlorobenzene
CID 79456363
2-(bromomethyl)-1,4-dimethylbenzene;methane
CID 178158630

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene (CID 79455964) is 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene is Cc1ccc(C)c(CC(CBr)(CBr)c2ccccc2)c1.
What is the InChIKey of 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene?
The InChIKey is KNPUEIWRPPHEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2/c1-14-8-9-15(2)16(10-14)11-18(12-19,13-20)17-6-4-3-5-7-17/h3-10H,11-13H2,1-2H3.
What are the key properties of 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene?
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene has a molecular weight of 396.17 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1,4-dimethylbenzene is sourced from PubChem (CID 79455964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).