1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene

C12H17IO2 — CID 114773155

IUPAC1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene
SMILESCOCCOC(CI)c1cccc(C)c1
InChIInChI=1S/C12H17IO2/c1-10-4-3-5-11(8-10)12(9-13)15-7-6-14-2/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyZDLOGXCEFKOBHG-UHFFFAOYSA-N
MW320.17 g/mol
LogP3.13
Rot. Bonds6

About 1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene

1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene (PubChem CID 114773155) has the molecular formula C12H17IO2 and a molecular weight of 320.17 g/mol. Its IUPAC name is 1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene
PubChem CID114773155
Molecular FormulaC12H17IO2
Molecular Weight320.17 g/mol
Exact Mass320.03
IUPAC Name1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene
SMILESCOCCOC(CI)c1cccc(C)c1
InChIInChI=1S/C12H17IO2/c1-10-4-3-5-11(8-10)12(9-13)15-7-6-14-2/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyZDLOGXCEFKOBHG-UHFFFAOYSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[2-iodo-1-(2-methoxyethoxy)ethyl]benzene
CID 114773109
1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene
CID 113427330
N-ethyl-2-[2-(2-methoxyethoxy)ethoxy]-2-(3-methylphenyl)ethanamine
CID 104565741
1-[2-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylbenzene
CID 114775095
1-[2-iodo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-methoxybenzene
CID 103405052
1-[2-(2-methoxyethoxy)ethoxy]-1-(3-methylphenyl)propan-2-amine
CID 104560177
1-(1-methoxypropan-2-yl)-3-methylbenzene
CID 88998801
1-[(3S)-1-methoxy-4-methylpentan-3-yl]-3-methylbenzene
CID 155032957
N-[2-(3-methylphenyl)-2-(2-propan-2-yloxyethoxy)ethyl]propan-2-amine
CID 62108473
1-methoxy-2-(2-methoxyethoxy)ethane;1,3-xylene
CID 69199580
4-methoxy-1-(3-methylphenyl)butan-1-ol
CID 62608574
1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene
CID 114775187

Frequently Asked Questions

What is the IUPAC name of 1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene?
The IUPAC name of 1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene (CID 114773155) is 1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene.
What is the SMILES notation for 1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene?
The canonical SMILES for 1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene is COCCOC(CI)c1cccc(C)c1.
What is the InChIKey of 1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene?
The InChIKey is ZDLOGXCEFKOBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IO2/c1-10-4-3-5-11(8-10)12(9-13)15-7-6-14-2/h3-5,8,12H,6-7,9H2,1-2H3.
What are the key properties of 1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene?
1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene has a molecular weight of 320.17 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene is sourced from PubChem (CID 114773155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).