1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene

C13H19ClO2 — CID 104648135

IUPAC1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene
SMILESCOCCCCOc1c(C)cccc1CCl
InChIInChI=1S/C13H19ClO2/c1-11-6-5-7-12(10-14)13(11)16-9-4-3-8-15-2/h5-7H,3-4,8-10H2,1-2H3
InChIKeyFNGGFUZNJKGHRA-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.54
Rot. Bonds7

About 1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene

1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene (PubChem CID 104648135) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene
PubChem CID104648135
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene
SMILESCOCCCCOc1c(C)cccc1CCl
InChIInChI=1S/C13H19ClO2/c1-11-6-5-7-12(10-14)13(11)16-9-4-3-8-15-2/h5-7H,3-4,8-10H2,1-2H3
InChIKeyFNGGFUZNJKGHRA-UHFFFAOYSA-N
XLogP3.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.54
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'}

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Related Compounds

2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine
CID 104648854
[2-(3-methoxypropoxy)-3-methylphenyl]methanamine
CID 112607496
1-(chloromethyl)-3-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 112613319
1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene
CID 112613387
1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methylbenzene
CID 112613382
2-[2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]ethanamine
CID 103181898
1-(chloromethyl)-2-(4-methoxybutoxy)benzene
CID 104648077
1-bromo-3-(chloromethyl)-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103410432
1-(chloromethyl)-3-methyl-2-(2-propylsulfonylethoxy)benzene
CID 106726612
2-[2-(2-methoxyethoxy)ethoxy]-1,3-dimethylbenzene
CID 83057558
1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564252
1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564283

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene?
The IUPAC name of 1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene (CID 104648135) is 1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene.
What is the SMILES notation for 1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene?
The canonical SMILES for 1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene is COCCCCOc1c(C)cccc1CCl.
What is the InChIKey of 1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene?
The InChIKey is FNGGFUZNJKGHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-11-6-5-7-12(10-14)13(11)16-9-4-3-8-15-2/h5-7H,3-4,8-10H2,1-2H3.
What are the key properties of 1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene?
1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene has a molecular weight of 242.75 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene is sourced from PubChem (CID 104648135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).