1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene

C18H20Br2 — CID 79453279

IUPAC1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene
SMILESCc1cccc(CC(CBr)(CBr)Cc2ccccc2)c1
InChIInChI=1S/C18H20Br2/c1-15-6-5-9-17(10-15)12-18(13-19,14-20)11-16-7-3-2-4-8-16/h2-10H,11-14H2,1H3
InChIKeyRVPODVMOCAIAOC-UHFFFAOYSA-N
MW396.17 g/mol
LogP5.56
Rot. Bonds6

About 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene

1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene (PubChem CID 79453279) has the molecular formula C18H20Br2 and a molecular weight of 396.17 g/mol. Its IUPAC name is 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene
PubChem CID79453279
Molecular FormulaC18H20Br2
Molecular Weight396.17 g/mol
Exact Mass393.99
IUPAC Name1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene
SMILESCc1cccc(CC(CBr)(CBr)Cc2ccccc2)c1
InChIInChI=1S/C18H20Br2/c1-15-6-5-9-17(10-15)12-18(13-19,14-20)11-16-7-3-2-4-8-16/h2-10H,11-14H2,1H3
InChIKeyRVPODVMOCAIAOC-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.17
LogP ≤ 55.56
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

1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-methylbenzene
CID 79452764
2,2-dimethylpropane;1-(2,2-dimethylpropyl)-3-methylbenzene;ethane;propane
CID 144517677
ethane;1,3-xylene
CID 54570178
4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole
CID 79453787
2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene
CID 79453193
8-ethyl-1,3-dimethylcyclotetradeca-1,3,5,7,9,11,13-heptaene
CID 91350329
ethane;bis(1-ethyl-3-methylbenzene)
CID 142878274
1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene
CID 79455954
1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene
CID 159642722
2-methyl-2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001727
1-(2,2-dimethylbut-3-ynyl)-3-methylbenzene
CID 122240116
ethane;propane;1,3-xylene
CID 144528046

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene?
The IUPAC name of 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene (CID 79453279) is 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene.
What is the SMILES notation for 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene?
The canonical SMILES for 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene is Cc1cccc(CC(CBr)(CBr)Cc2ccccc2)c1.
What is the InChIKey of 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene?
The InChIKey is RVPODVMOCAIAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2/c1-15-6-5-9-17(10-15)12-18(13-19,14-20)11-16-7-3-2-4-8-16/h2-10H,11-14H2,1H3.
What are the key properties of 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene?
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene has a molecular weight of 396.17 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene is sourced from PubChem (CID 79453279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).