1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene

C12H16Cl2O2 — CID 79447279

IUPAC1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene
SMILESCOc1ccccc1OCCC(CCl)CCl
InChIInChI=1S/C12H16Cl2O2/c1-15-11-4-2-3-5-12(11)16-7-6-10(8-13)9-14/h2-5,10H,6-9H2,1H3
InChIKeyLTMQVWABJMGTBT-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.56
Rot. Bonds7

About 1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene

1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene (PubChem CID 79447279) has the molecular formula C12H16Cl2O2 and a molecular weight of 263.16 g/mol. Its IUPAC name is 1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene.

Molecular Properties

Compound Name1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene
PubChem CID79447279
Molecular FormulaC12H16Cl2O2
Molecular Weight263.16 g/mol
Exact Mass262.05
IUPAC Name1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene
SMILESCOc1ccccc1OCCC(CCl)CCl
InChIInChI=1S/C12H16Cl2O2/c1-15-11-4-2-3-5-12(11)16-7-6-10(8-13)9-14/h2-5,10H,6-9H2,1H3
InChIKeyLTMQVWABJMGTBT-UHFFFAOYSA-N
XLogP3.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene
CID 83142159
1-(4-chlorobutoxy)-2-methoxybenzene
CID 22048718
1-[1-chloro-4-(2-methoxyphenoxy)butan-2-yl]-2-methylbenzene
CID 79424438
1-chloro-4-[1-chloro-4-(2-methoxyphenoxy)butan-2-yl]benzene
CID 79433395
1-methoxy-2-[12-(2-methoxyphenoxy)dodecoxy]benzene
CID 134880850
1-(chloromethoxy)-2-methoxybenzene
CID 12696124
4-(2-methoxyphenoxy)-2-methylbutan-1-ol
CID 66060440
1-(2-methoxyphenoxy)pentan-3-ol
CID 112501425
2-methoxycarbonyl-4-(2-methoxyphenoxy)butanoic acid
CID 103973316
4-(2-methoxyphenoxy)-2-(methylamino)butan-1-ol
CID 64803973
2-(2-methoxyphenoxy)ethyl-methylazanium
CID 7438015
4-(2-methoxyphenoxy)-2-methyl-1-phenylbutan-1-amine
CID 104845245

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene?
The IUPAC name of 1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene (CID 79447279) is 1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene.
What is the SMILES notation for 1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene?
The canonical SMILES for 1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene is COc1ccccc1OCCC(CCl)CCl.
What is the InChIKey of 1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene?
The InChIKey is LTMQVWABJMGTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O2/c1-15-11-4-2-3-5-12(11)16-7-6-10(8-13)9-14/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene?
1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene has a molecular weight of 263.16 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene is sourced from PubChem (CID 79447279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).