4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene

C14H20Cl2O2 — CID 63534668

IUPAC4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene
SMILESCC(C)CCOCCOc1ccc(Cl)cc1CCl
InChIInChI=1S/C14H20Cl2O2/c1-11(2)5-6-17-7-8-18-14-4-3-13(16)9-12(14)10-15/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyUQPYMFIMXRKCSW-UHFFFAOYSA-N
MW291.22 g/mol
LogP4.52
Rot. Bonds8

About 4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene

4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene (PubChem CID 63534668) has the molecular formula C14H20Cl2O2 and a molecular weight of 291.22 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene
PubChem CID63534668
Molecular FormulaC14H20Cl2O2
Molecular Weight291.22 g/mol
Exact Mass290.08
IUPAC Name4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene
SMILESCC(C)CCOCCOc1ccc(Cl)cc1CCl
InChIInChI=1S/C14H20Cl2O2/c1-11(2)5-6-17-7-8-18-14-4-3-13(16)9-12(14)10-15/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyUQPYMFIMXRKCSW-UHFFFAOYSA-N
XLogP4.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 54.52
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-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene
CID 43141990
(1R)-1-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanol
CID 55189871
3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76905044
1-[5-chloro-2-(3-methylbutoxy)phenyl]butan-2-amine
CID 63421655
1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene
CID 63534676
5-fluoro-2-[2-(3-methylbutoxy)ethoxy]aniline
CID 62368345
1-(chloromethyl)-2-(4-methylpentoxy)benzene
CID 29004036
4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene
CID 107896133
1-[3-fluoro-4-[2-(3-methylbutoxy)ethoxy]phenyl]propan-2-amine
CID 107693080
2-(bromomethyl)-4-chloro-1-(2-methoxyethoxy)benzene
CID 43142012
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968
2-[5-chloro-2-(2-ethoxyethoxy)phenyl]ethanamine
CID 60906110

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene (CID 63534668) is 4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene is CC(C)CCOCCOc1ccc(Cl)cc1CCl.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene?
The InChIKey is UQPYMFIMXRKCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O2/c1-11(2)5-6-17-7-8-18-14-4-3-13(16)9-12(14)10-15/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene?
4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene has a molecular weight of 291.22 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene is sourced from PubChem (CID 63534668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).