1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene

C17H18BrI — CID 66041139

IUPAC1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene
SMILESCc1ccccc1CC(CBr)Cc1ccc(I)cc1
InChIInChI=1S/C17H18BrI/c1-13-4-2-3-5-16(13)11-15(12-18)10-14-6-8-17(19)9-7-14/h2-9,15H,10-12H2,1H3
InChIKeyXFVIWQVZVZRKGS-UHFFFAOYSA-N
MW429.14 g/mol
LogP5.40
Rot. Bonds5

About 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene

1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene (PubChem CID 66041139) has the molecular formula C17H18BrI and a molecular weight of 429.14 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene
PubChem CID66041139
Molecular FormulaC17H18BrI
Molecular Weight429.14 g/mol
Exact Mass427.96
IUPAC Name1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene
SMILESCc1ccccc1CC(CBr)Cc1ccc(I)cc1
InChIInChI=1S/C17H18BrI/c1-13-4-2-3-5-16(13)11-15(12-18)10-14-6-8-17(19)9-7-14/h2-9,15H,10-12H2,1H3
InChIKeyXFVIWQVZVZRKGS-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.14
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene
CID 66041158
4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,2-difluorobenzene
CID 82935081
2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1,4-dimethylbenzene
CID 66040940
1-iodo-4-[(2-methylphenyl)methyl]benzene
CID 67085401
2-[(4-ethylphenyl)methyl]-3-(2-methylphenyl)propan-1-amine
CID 63496886
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene
CID 66043094
2-[(4-iodophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 65477849
3-bromo-5-[2-(bromomethyl)-3-(2-methylphenyl)propyl]pyridine
CID 113456098
1-[2-(bromomethyl)-5-methylhexyl]-2-methylbenzene
CID 66040938
3-(4-methylphenyl)-2-[(2-methylphenyl)methyl]propan-1-amine
CID 62504004
4-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-ethylpyrazole
CID 66041542
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene
CID 66034591

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene (CID 66041139) is 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene is Cc1ccccc1CC(CBr)Cc1ccc(I)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene?
The InChIKey is XFVIWQVZVZRKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrI/c1-13-4-2-3-5-16(13)11-15(12-18)10-14-6-8-17(19)9-7-14/h2-9,15H,10-12H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene?
1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene has a molecular weight of 429.14 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methylbenzene is sourced from PubChem (CID 66041139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).