1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene

C13H19ClO3 — CID 54957914

IUPAC1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene
SMILESCOc1cccc(CCl)c1OCCOC(C)C
InChIInChI=1S/C13H19ClO3/c1-10(2)16-7-8-17-13-11(9-14)5-4-6-12(13)15-3/h4-6,10H,7-9H2,1-3H3
InChIKeyWNOUMBNXBOVIFT-UHFFFAOYSA-N
MW258.74 g/mol
LogP3.24
Rot. Bonds7

About 1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene

1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene (PubChem CID 54957914) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is 1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene
PubChem CID54957914
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene
SMILESCOc1cccc(CCl)c1OCCOC(C)C
InChIInChI=1S/C13H19ClO3/c1-10(2)16-7-8-17-13-11(9-14)5-4-6-12(13)15-3/h4-6,10H,7-9H2,1-3H3
InChIKeyWNOUMBNXBOVIFT-UHFFFAOYSA-N
XLogP3.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene
CID 54957915
1-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 61483304
1-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]butan-2-amine
CID 61483305
1-(chloromethyl)-2-(2-fluoroethoxy)-3-methoxybenzene
CID 80695590
1-(chloromethyl)-3-methoxy-2-nonoxybenzene
CID 43471649
1-(chloromethyl)-2-decoxy-3-methoxybenzene
CID 63535867
1-(chloromethyl)-2-(2-cyclohexylethoxy)-3-methoxybenzene
CID 114191426
1-(chloromethyl)-3-ethoxy-2-(3-methylbutoxy)benzene
CID 43366787
1-[3-methoxy-2-(2-methoxyethoxy)phenyl]propan-2-amine
CID 60907501
1-(chloromethyl)-4-methoxy-2-(2-propan-2-yloxyethoxy)benzene
CID 54958015
[2-(2-propan-2-yloxyethoxy)phenyl]methanol
CID 28945937
3-(chloromethyl)-2-(2-propan-2-yloxyethoxy)pyridine
CID 61268037

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene?
The IUPAC name of 1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene (CID 54957914) is 1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene is COc1cccc(CCl)c1OCCOC(C)C.
What is the InChIKey of 1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene?
The InChIKey is WNOUMBNXBOVIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-10(2)16-7-8-17-13-11(9-14)5-4-6-12(13)15-3/h4-6,10H,7-9H2,1-3H3.
What are the key properties of 1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene?
1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene has a molecular weight of 258.74 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene is sourced from PubChem (CID 54957914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).