1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene

C13H18Cl2O — CID 114320774

IUPAC1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene
SMILESCC(C)(C)CCOc1cccc(Cl)c1CCl
InChIInChI=1S/C13H18Cl2O/c1-13(2,3)7-8-16-12-6-4-5-11(15)10(12)9-14/h4-6H,7-9H2,1-3H3
InChIKeyITWCYOURZOJMDS-UHFFFAOYSA-N
MW261.19 g/mol
LogP4.89
Rot. Bonds4

About 1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene

1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene (PubChem CID 114320774) has the molecular formula C13H18Cl2O and a molecular weight of 261.19 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene
PubChem CID114320774
Molecular FormulaC13H18Cl2O
Molecular Weight261.19 g/mol
Exact Mass260.07
IUPAC Name1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene
SMILESCC(C)(C)CCOc1cccc(Cl)c1CCl
InChIInChI=1S/C13H18Cl2O/c1-13(2,3)7-8-16-12-6-4-5-11(15)10(12)9-14/h4-6H,7-9H2,1-3H3
InChIKeyITWCYOURZOJMDS-UHFFFAOYSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(chloromethyl)-3-(3-methylsulfonylpropoxy)benzene
CID 114320711
1-chloro-2-(chloromethyl)-3-[2-(2-methoxyethoxy)ethoxy]benzene
CID 114320831
4-[3-chloro-2-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol
CID 114320455
1-chloro-2-(chloromethyl)-3-(2-methylbutan-2-yloxy)benzene
CID 29004046
1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene
CID 114320786
1-bromo-2-(3,3-dimethylbutoxy)benzene
CID 63530273
1-[2-chloro-6-(3,3,3-trifluoropropoxy)phenyl]-N-methylmethanamine
CID 114318632
1-chloro-2-(chloromethyl)-3-(2-chlorophenoxy)benzene
CID 28947164
N-[(2-butoxy-6-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 113276749
4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol
CID 114319981
2-amino-3-(3,3-dimethylbutoxy)phenol
CID 114764205
1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene
CID 63565889

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene?
The IUPAC name of 1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene (CID 114320774) is 1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene?
The canonical SMILES for 1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene is CC(C)(C)CCOc1cccc(Cl)c1CCl.
What is the InChIKey of 1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene?
The InChIKey is ITWCYOURZOJMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O/c1-13(2,3)7-8-16-12-6-4-5-11(15)10(12)9-14/h4-6H,7-9H2,1-3H3.
What are the key properties of 1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene?
1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene has a molecular weight of 261.19 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene is sourced from PubChem (CID 114320774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).