1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene

C13H19ClO2 — CID 43366782

IUPAC1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene
SMILESCCOc1cccc(CCl)c1OCC(C)C
InChIInChI=1S/C13H19ClO2/c1-4-15-12-7-5-6-11(8-14)13(12)16-9-10(2)3/h5-7,10H,4,8-9H2,1-3H3
InChIKeyDWXKXYYAGMGSKA-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.86
Rot. Bonds6

About 1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene

1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene (PubChem CID 43366782) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene
PubChem CID43366782
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene
SMILESCCOc1cccc(CCl)c1OCC(C)C
InChIInChI=1S/C13H19ClO2/c1-4-15-12-7-5-6-11(8-14)13(12)16-9-10(2)3/h5-7,10H,4,8-9H2,1-3H3
InChIKeyDWXKXYYAGMGSKA-UHFFFAOYSA-N
XLogP3.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.86
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

1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene
CID 43366787
2-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyrimidine
CID 62699199
1-(chloromethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene
CID 65457606
[3-ethoxy-2-(2-methylbutoxy)phenyl]methanol
CID 62103842
2-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]-5-ethylthiophene
CID 43366790
2-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]pyridine
CID 43366814
1-(chloromethyl)-2-cyclopentyloxy-3-ethoxybenzene
CID 43174667
1-[2-ethoxy-6-(methylaminomethyl)phenoxy]propan-2-ol
CID 60881141
1-[2-(2,2-difluoroethoxy)-3-ethoxyphenyl]propan-2-amine
CID 54939238
2-[(5-bromo-2-fluorophenyl)methoxy]-1-(chloromethyl)-3-ethoxybenzene
CID 43366805
1-[2-[(tert-butylamino)methyl]-6-ethoxyphenoxy]propan-2-ol
CID 63057467
4-[[2-(chloromethyl)-6-ethoxyphenoxy]methyl]-1-methylpyrazole
CID 62126746

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene?
The IUPAC name of 1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene (CID 43366782) is 1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene is CCOc1cccc(CCl)c1OCC(C)C.
What is the InChIKey of 1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene?
The InChIKey is DWXKXYYAGMGSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-4-15-12-7-5-6-11(8-14)13(12)16-9-10(2)3/h5-7,10H,4,8-9H2,1-3H3.
What are the key properties of 1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene?
1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene has a molecular weight of 242.75 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene is sourced from PubChem (CID 43366782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).