1-(chloromethyl)-2-(4-methoxybutoxy)benzene

C12H17ClO2 — CID 104648077

IUPAC1-(chloromethyl)-2-(4-methoxybutoxy)benzene
SMILESCOCCCCOc1ccccc1CCl
InChIInChI=1S/C12H17ClO2/c1-14-8-4-5-9-15-12-7-3-2-6-11(12)10-13/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyZWFGZOCTXMPKES-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.23
Rot. Bonds7

About 1-(chloromethyl)-2-(4-methoxybutoxy)benzene

1-(chloromethyl)-2-(4-methoxybutoxy)benzene (PubChem CID 104648077) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(4-methoxybutoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(4-methoxybutoxy)benzene
PubChem CID104648077
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name1-(chloromethyl)-2-(4-methoxybutoxy)benzene
SMILESCOCCCCOc1ccccc1CCl
InChIInChI=1S/C12H17ClO2/c1-14-8-4-5-9-15-12-7-3-2-6-11(12)10-13/h2-3,6-7H,4-5,8-10H2,1H3
InChIKeyZWFGZOCTXMPKES-UHFFFAOYSA-N
XLogP3.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.23
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

1-(chloromethyl)-2-(4-methylpentoxy)benzene
CID 29004036
2-[2-(4-methoxybutoxy)phenyl]ethanol
CID 107258154
1-[2-(4-methoxybutoxy)phenyl]propan-2-amine
CID 113437064
1-chloro-2-(4-methoxybutoxy)benzene
CID 59339544
1-(2-bromoethoxy)-2-(chloromethyl)benzene
CID 155667771
1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene
CID 104648135
1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene
CID 10859628
2-methoxy-N-[[2-(3-methoxypropoxy)phenyl]methyl]ethanamine
CID 55148747
[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 104559788
1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane
CID 142063314
3-methoxypropyl 2-[2-(3-methoxypropoxy)phenyl]acetate
CID 58005998
1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene
CID 104648105

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-(4-methoxybutoxy)benzene?
The IUPAC name of 1-(chloromethyl)-2-(4-methoxybutoxy)benzene (CID 104648077) is 1-(chloromethyl)-2-(4-methoxybutoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-2-(4-methoxybutoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-2-(4-methoxybutoxy)benzene is COCCCCOc1ccccc1CCl.
What is the InChIKey of 1-(chloromethyl)-2-(4-methoxybutoxy)benzene?
The InChIKey is ZWFGZOCTXMPKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-14-8-4-5-9-15-12-7-3-2-6-11(12)10-13/h2-3,6-7H,4-5,8-10H2,1H3.
What are the key properties of 1-(chloromethyl)-2-(4-methoxybutoxy)benzene?
1-(chloromethyl)-2-(4-methoxybutoxy)benzene has a molecular weight of 228.72 g/mol, XLogP of 3.23, 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)benzene is sourced from PubChem (CID 104648077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).