1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene

C11H15ClO — CID 82469330

IUPAC1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene
SMILESCOc1cc(C)c(C)cc1CCCl
InChIInChI=1S/C11H15ClO/c1-8-6-10(4-5-12)11(13-3)7-9(8)2/h6-7H,4-5H2,1-3H3
InChIKeyBYIKGSSNNPRXDB-UHFFFAOYSA-N
MW198.69 g/mol
LogP3.09
Rot. Bonds3

About 1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene

1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene (PubChem CID 82469330) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is 1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene
PubChem CID82469330
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene
SMILESCOc1cc(C)c(C)cc1CCCl
InChIInChI=1S/C11H15ClO/c1-8-6-10(4-5-12)11(13-3)7-9(8)2/h6-7H,4-5H2,1-3H3
InChIKeyBYIKGSSNNPRXDB-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 53.09
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-(2-chloroethyl)-2,4,5-trimethoxybenzene
CID 64867522
1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene
CID 116926660
1-[3-(2,5-dimethoxy-4-methylphenyl)propyl]-2,5-dimethoxy-4-methylbenzene
CID 4096780
2-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]acetaldehyde
CID 115223198
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034
2-(2,5-dimethoxy-4-methylphenyl)-N-ethylethanamine
CID 98783839
2-(2-methoxy-4,5-dimethylphenyl)ethylcarbamic acid
CID 115171106
O-[(2-methoxy-4,5-dimethylphenyl)methyl]hydroxylamine
CID 83482464
[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol
CID 115228245
methyl 4-(2-methoxy-4,5-dimethylphenyl)butanoate
CID 82350341
[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]methanol
CID 115229328
6-(2-methoxy-4,5-dimethylphenyl)hexan-2-one
CID 98014751

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene?
The IUPAC name of 1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene (CID 82469330) is 1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene.
What is the SMILES notation for 1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene?
The canonical SMILES for 1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene is COc1cc(C)c(C)cc1CCCl.
What is the InChIKey of 1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene?
The InChIKey is BYIKGSSNNPRXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO/c1-8-6-10(4-5-12)11(13-3)7-9(8)2/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene?
1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene has a molecular weight of 198.69 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene is sourced from PubChem (CID 82469330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).