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

C17H18BrIO — CID 66041158

IUPAC1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene
SMILESCOc1ccccc1CC(CBr)Cc1ccc(I)cc1
InChIInChI=1S/C17H18BrIO/c1-20-17-5-3-2-4-15(17)11-14(12-18)10-13-6-8-16(19)9-7-13/h2-9,14H,10-12H2,1H3
InChIKeyNMLYJHYXPPLCJI-UHFFFAOYSA-N
MW445.14 g/mol
LogP5.10
Rot. Bonds6

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

1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene (PubChem CID 66041158) has the molecular formula C17H18BrIO and a molecular weight of 445.14 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene
PubChem CID66041158
Molecular FormulaC17H18BrIO
Molecular Weight445.14 g/mol
Exact Mass443.96
IUPAC Name1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene
SMILESCOc1ccccc1CC(CBr)Cc1ccc(I)cc1
InChIInChI=1S/C17H18BrIO/c1-20-17-5-3-2-4-15(17)11-14(12-18)10-13-6-8-16(19)9-7-13/h2-9,14H,10-12H2,1H3
InChIKeyNMLYJHYXPPLCJI-UHFFFAOYSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.14
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methylbenzene
CID 66041139
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2-methoxybenzene
CID 66041110
1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene
CID 66041959
[2-(bromomethyl)-3-(2-methoxyphenyl)propyl]-trimethylsilane
CID 106324211
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methoxybenzene
CID 66033709
N-[(4-iodophenyl)methyl]-1-(2-methoxyphenyl)-N-methylpropan-2-amine
CID 65486312
1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene
CID 66041153
2-(4-iodophenyl)-1-(2-methoxyphenyl)ethanamine
CID 65477894
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-iodobenzene
CID 66043094
1-bromo-4-[2-bromo-3-(2-methoxyphenyl)propyl]benzene
CID 121269535
1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene
CID 66041761
5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole
CID 103018527

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene (CID 66041158) is 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene is COc1ccccc1CC(CBr)Cc1ccc(I)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene?
The InChIKey is NMLYJHYXPPLCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrIO/c1-20-17-5-3-2-4-15(17)11-14(12-18)10-13-6-8-16(19)9-7-13/h2-9,14H,10-12H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene?
1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene has a molecular weight of 445.14 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-(4-iodophenyl)propyl]-2-methoxybenzene is sourced from PubChem (CID 66041158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).