1-chloro-2-(chloromethyl)-3-(2-methylbutan-2-yloxy)benzene

C12H16Cl2O — CID 29004046

IUPAC1-chloro-2-(chloromethyl)-3-(2-methylbutan-2-yloxy)benzene
SMILESCCC(C)(C)Oc1cccc(Cl)c1CCl
InChIInChI=1S/C12H16Cl2O/c1-4-12(2,3)15-11-7-5-6-10(14)9(11)8-13/h5-7H,4,8H2,1-3H3
InChIKeyPYOAMMYALCWERB-UHFFFAOYSA-N
MW247.16 g/mol
LogP4.65
Rot. Bonds4

About 1-chloro-2-(chloromethyl)-3-(2-methylbutan-2-yloxy)benzene

1-chloro-2-(chloromethyl)-3-(2-methylbutan-2-yloxy)benzene (PubChem CID 29004046) has the molecular formula C12H16Cl2O and a molecular weight of 247.16 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-3-(2-methylbutan-2-yloxy)benzene.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-3-(2-methylbutan-2-yloxy)benzene
PubChem CID29004046
Molecular FormulaC12H16Cl2O
Molecular Weight247.16 g/mol
Exact Mass246.06
IUPAC Name1-chloro-2-(chloromethyl)-3-(2-methylbutan-2-yloxy)benzene
SMILESCCC(C)(C)Oc1cccc(Cl)c1CCl
InChIInChI=1S/C12H16Cl2O/c1-4-12(2,3)15-11-7-5-6-10(14)9(11)8-13/h5-7H,4,8H2,1-3H3
InChIKeyPYOAMMYALCWERB-UHFFFAOYSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 54.65
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-(3,3-dimethylbutoxy)benzene
CID 114320774
1-chloro-2-(chloromethyl)-3-(2-chlorophenoxy)benzene
CID 28947164
2-chloro-6-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 62497195
1-chloro-2-(chloromethyl)-3-(3-methylsulfonylpropoxy)benzene
CID 114320711
1,8-dichloro-9,10-bis(2-methylbutan-2-yloxy)anthracene
CID 139930082
1-tert-butyl-2-[3-chloro-2-(chloromethyl)phenoxy]-4-methylbenzene
CID 63565889
2-ethyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene
CID 91197714
1-ethyl-2-(2-methylbutan-2-yloxy)benzene
CID 13132255
1-chloro-2-(chloromethyl)-3-(2-methylsulfanylphenoxy)benzene
CID 63648869
2-chloro-5-[3-chloro-2-(chloromethyl)phenoxy]-1,3-dimethylbenzene
CID 63565892
1-chloro-2-(chloromethyl)-3-[2-(trifluoromethyl)phenoxy]benzene
CID 28946947
1,2-dichloro-3-(2,4,4-trimethylpentan-2-yloxy)benzene
CID 70807903

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-3-(2-methylbutan-2-yloxy)benzene?
The IUPAC name of 1-chloro-2-(chloromethyl)-3-(2-methylbutan-2-yloxy)benzene (CID 29004046) is 1-chloro-2-(chloromethyl)-3-(2-methylbutan-2-yloxy)benzene.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-3-(2-methylbutan-2-yloxy)benzene?
The canonical SMILES for 1-chloro-2-(chloromethyl)-3-(2-methylbutan-2-yloxy)benzene is CCC(C)(C)Oc1cccc(Cl)c1CCl.
What is the InChIKey of 1-chloro-2-(chloromethyl)-3-(2-methylbutan-2-yloxy)benzene?
The InChIKey is PYOAMMYALCWERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O/c1-4-12(2,3)15-11-7-5-6-10(14)9(11)8-13/h5-7H,4,8H2,1-3H3.
What are the key properties of 1-chloro-2-(chloromethyl)-3-(2-methylbutan-2-yloxy)benzene?
1-chloro-2-(chloromethyl)-3-(2-methylbutan-2-yloxy)benzene has a molecular weight of 247.16 g/mol, XLogP of 4.65, 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-(2-methylbutan-2-yloxy)benzene is sourced from PubChem (CID 29004046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).