1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene

C16H25ClO3 — CID 106453976

IUPAC1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene
SMILESCCCOc1ccc(CCl)c(OCCOCC(C)C)c1
InChIInChI=1S/C16H25ClO3/c1-4-7-19-15-6-5-14(11-17)16(10-15)20-9-8-18-12-13(2)3/h5-6,10,13H,4,7-9,11-12H2,1-3H3
InChIKeyAMFLPOIFWQQFTJ-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.27
Rot. Bonds10

About 1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene

1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene (PubChem CID 106453976) has the molecular formula C16H25ClO3 and a molecular weight of 300.83 g/mol. Its IUPAC name is 1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene
PubChem CID106453976
Molecular FormulaC16H25ClO3
Molecular Weight300.83 g/mol
Exact Mass300.15
IUPAC Name1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene
SMILESCCCOc1ccc(CCl)c(OCCOCC(C)C)c1
InChIInChI=1S/C16H25ClO3/c1-4-7-19-15-6-5-14(11-17)16(10-15)20-9-8-18-12-13(2)3/h5-6,10,13H,4,7-9,11-12H2,1-3H3
InChIKeyAMFLPOIFWQQFTJ-UHFFFAOYSA-N
XLogP4.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.27
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

[2-[2-(2-methylpropoxy)ethoxy]-4-propoxyphenyl]methanol
CID 106453700
1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene
CID 63534676
1-(chloromethyl)-2-heptoxy-4-propoxybenzene
CID 43472305
1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490328
1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene
CID 61057924
1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene
CID 63534849
2-[2-(2-methylpropoxy)-4-propoxyphenyl]ethanamine
CID 60905266
1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene
CID 61268907
N-[[4-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449993
4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252883
N-[[2-(2-ethoxyethoxy)-4-propoxyphenyl]methyl]cyclopropanamine
CID 43472532
1-(bromomethyl)-2-(2-methoxyethoxy)-4-propoxybenzene
CID 43472455

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene?
The IUPAC name of 1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene (CID 106453976) is 1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene.
What is the SMILES notation for 1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene?
The canonical SMILES for 1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene is CCCOc1ccc(CCl)c(OCCOCC(C)C)c1.
What is the InChIKey of 1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene?
The InChIKey is AMFLPOIFWQQFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO3/c1-4-7-19-15-6-5-14(11-17)16(10-15)20-9-8-18-12-13(2)3/h5-6,10,13H,4,7-9,11-12H2,1-3H3.
What are the key properties of 1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene?
1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene has a molecular weight of 300.83 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene is sourced from PubChem (CID 106453976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).