1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene

C17H27ClO3 — CID 63534676

IUPAC1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene
SMILESCCCOc1ccc(CCl)c(OCCOCCC(C)C)c1
InChIInChI=1S/C17H27ClO3/c1-4-8-20-16-6-5-15(13-18)17(12-16)21-11-10-19-9-7-14(2)3/h5-6,12,14H,4,7-11,13H2,1-3H3
InChIKeyNHQANXXHAIPBNP-UHFFFAOYSA-N
MW314.85 g/mol
LogP4.66
Rot. Bonds11

About 1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene

1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene (PubChem CID 63534676) has the molecular formula C17H27ClO3 and a molecular weight of 314.85 g/mol. Its IUPAC name is 1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene
PubChem CID63534676
Molecular FormulaC17H27ClO3
Molecular Weight314.85 g/mol
Exact Mass314.16
IUPAC Name1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene
SMILESCCCOc1ccc(CCl)c(OCCOCCC(C)C)c1
InChIInChI=1S/C17H27ClO3/c1-4-8-20-16-6-5-15(13-18)17(12-16)21-11-10-19-9-7-14(2)3/h5-6,12,14H,4,7-11,13H2,1-3H3
InChIKeyNHQANXXHAIPBNP-UHFFFAOYSA-N
XLogP4.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.85
LogP ≤ 54.66
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-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene
CID 106453976
1-(chloromethyl)-4-propoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490328
1-(chloromethyl)-2-heptoxy-4-propoxybenzene
CID 43472305
[2-[2-(2-methylpropoxy)ethoxy]-4-propoxyphenyl]methanol
CID 106453700
1-(chloromethyl)-2-(2-methylsulfonylethoxy)-4-propoxybenzene
CID 61057924
2-(3-methylbutoxy)-1-prop-2-enyl-4-propoxybenzene
CID 24770649
1-(chloromethyl)-2-(2-ethylhexoxy)-4-propoxybenzene
CID 63534849
4-chloro-2-(chloromethyl)-1-[2-(3-methylbutoxy)ethoxy]benzene
CID 63534668
4-[2-(chloromethyl)-5-propoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252883
1-(bromomethyl)-2-(2-methoxyethoxy)-4-propoxybenzene
CID 43472455
1-(2-butoxy-4-propoxyphenyl)propan-2-amine
CID 54930871
1-(chloromethyl)-4-methoxy-2-(2-propan-2-yloxyethoxy)benzene
CID 54958015

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene?
The IUPAC name of 1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene (CID 63534676) is 1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene.
What is the SMILES notation for 1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene?
The canonical SMILES for 1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene is CCCOc1ccc(CCl)c(OCCOCCC(C)C)c1.
What is the InChIKey of 1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene?
The InChIKey is NHQANXXHAIPBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClO3/c1-4-8-20-16-6-5-15(13-18)17(12-16)21-11-10-19-9-7-14(2)3/h5-6,12,14H,4,7-11,13H2,1-3H3.
What are the key properties of 1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene?
1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene has a molecular weight of 314.85 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-[2-(3-methylbutoxy)ethoxy]-4-propoxybenzene is sourced from PubChem (CID 63534676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).