1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene

C16H25BrO2 — CID 64998358

IUPAC1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene
SMILESCCCOc1ccccc1OCC(CC)(CC)CBr
InChIInChI=1S/C16H25BrO2/c1-4-11-18-14-9-7-8-10-15(14)19-13-16(5-2,6-3)12-17/h7-10H,4-6,11-13H2,1-3H3
InChIKeyUQOYOKQJOBXXNT-UHFFFAOYSA-N
MW329.28 g/mol
LogP5.06
Rot. Bonds9

About 1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene

1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene (PubChem CID 64998358) has the molecular formula C16H25BrO2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene
PubChem CID64998358
Molecular FormulaC16H25BrO2
Molecular Weight329.28 g/mol
Exact Mass328.10
IUPAC Name1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene
SMILESCCCOc1ccccc1OCC(CC)(CC)CBr
InChIInChI=1S/C16H25BrO2/c1-4-11-18-14-9-7-8-10-15(14)19-13-16(5-2,6-3)12-17/h7-10H,4-6,11-13H2,1-3H3
InChIKeyUQOYOKQJOBXXNT-UHFFFAOYSA-N
XLogP5.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.28
LogP ≤ 55.06
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-[3-(bromomethyl)-3-ethylpentoxy]-2-methoxybenzene
CID 66050017
1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene
CID 64998365
1-(3-bromopropoxy)-2-propoxybenzene
CID 43135429
1-(bromomethyl)-2-propoxybenzene
CID 43141572
1-(chloromethoxy)-2-propoxybenzene
CID 79530194
1-[2-(bromomethyl)-2-ethylbutoxy]-4-ethoxybenzene
CID 64998942
1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene
CID 64995079
1-[2-(bromomethyl)butoxy]-2-propoxybenzene
CID 64995150
2,2-dimethyl-N-propan-2-yl-3-(2-propoxyphenoxy)propan-1-amine
CID 79627722
1-(6-chlorohexoxy)-2-propoxybenzene
CID 63499119
ethane;1-ethoxy-2-propoxybenzene;formic acid
CID 142473049
N-ethyl-2-(2-propoxyphenoxy)ethanamine
CID 6459111

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene (CID 64998358) is 1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene is CCCOc1ccccc1OCC(CC)(CC)CBr.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene?
The InChIKey is UQOYOKQJOBXXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO2/c1-4-11-18-14-9-7-8-10-15(14)19-13-16(5-2,6-3)12-17/h7-10H,4-6,11-13H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene?
1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene has a molecular weight of 329.28 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutoxy]-2-propoxybenzene is sourced from PubChem (CID 64998358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).