1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene

C12H17ClO2 — CID 10878929

IUPAC1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene
SMILESCOc1c(C)c(C)c(OC)c(CCl)c1C
InChIInChI=1S/C12H17ClO2/c1-7-8(2)12(15-5)10(6-13)9(3)11(7)14-4/h6H2,1-5H3
InChIKeySMLUDDUGVGGKKX-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.37
Rot. Bonds3

About 1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene

1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene (PubChem CID 10878929) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene
PubChem CID10878929
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene
SMILESCOc1c(C)c(C)c(OC)c(CCl)c1C
InChIInChI=1S/C12H17ClO2/c1-7-8(2)12(15-5)10(6-13)9(3)11(7)14-4/h6H2,1-5H3
InChIKeySMLUDDUGVGGKKX-UHFFFAOYSA-N
XLogP3.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.37
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

(2,5-dimethoxy-3,4,6-trimethylphenyl)methanamine
CID 139777100
methane;1-methoxy-2,3,4,5,6-pentamethylbenzene
CID 157181904
dimethyl 2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]propanedioate
CID 15673909
3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoic acid
CID 22943714
1,4-dimethoxy-2,3,5-trimethyl-6-(3-methylbut-3-enyl)benzene
CID 15837165
1-chloro-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932279
4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2,2-dimethylbutanal
CID 134990490
4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-2-methylbutane-1,2-diol
CID 13100532
1-butyl-3,4-dimethoxy-2,5,6-trimethylbenzene
CID 118455439
2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile
CID 125466854
N-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]ethanamine
CID 115259388
2-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]-3H-pyrrole
CID 161242474

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene?
The IUPAC name of 1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene (CID 10878929) is 1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene.
What is the SMILES notation for 1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene?
The canonical SMILES for 1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene is COc1c(C)c(C)c(OC)c(CCl)c1C.
What is the InChIKey of 1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene?
The InChIKey is SMLUDDUGVGGKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-7-8(2)12(15-5)10(6-13)9(3)11(7)14-4/h6H2,1-5H3.
What are the key properties of 1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene?
1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene has a molecular weight of 228.72 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2,5-dimethoxy-3,4,6-trimethylbenzene is sourced from PubChem (CID 10878929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).