2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene

C14H21BrO3 — CID 104707260

IUPAC2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene
SMILESCOc1ccc(OCCOCCC(C)C)c(Br)c1
InChIInChI=1S/C14H21BrO3/c1-11(2)6-7-17-8-9-18-14-5-4-12(16-3)10-13(14)15/h4-5,10-11H,6-9H2,1-3H3
InChIKeyFWGYWFSROWWWED-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.90
Rot. Bonds8

About 2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene

2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene (PubChem CID 104707260) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene.

Molecular Properties

Compound Name2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene
PubChem CID104707260
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene
SMILESCOc1ccc(OCCOCCC(C)C)c(Br)c1
InChIInChI=1S/C14H21BrO3/c1-11(2)6-7-17-8-9-18-14-5-4-12(16-3)10-13(14)15/h4-5,10-11H,6-9H2,1-3H3
InChIKeyFWGYWFSROWWWED-UHFFFAOYSA-N
XLogP3.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
CID 61060048
N-[[5-methoxy-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
CID 61483691
(NE)-N-[1-[4-methoxy-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethylidene]hydroxylamine
CID 82002244
N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine
CID 104708357
[4-methoxy-3-[2-(3-methylbutoxy)ethoxy]phenyl]methanol
CID 61484214
N-[[3-bromo-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047070
1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene
CID 61269278
[4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 104706837
[5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid
CID 104706043
5-(2-bromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide
CID 104708673
5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484672
3-(2-bromo-4-methoxyphenoxy)-2-methylpropan-1-ol
CID 104705248

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene?
The IUPAC name of 2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene (CID 104707260) is 2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene.
What is the SMILES notation for 2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene?
The canonical SMILES for 2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene is COc1ccc(OCCOCCC(C)C)c(Br)c1.
What is the InChIKey of 2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene?
The InChIKey is FWGYWFSROWWWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-11(2)6-7-17-8-9-18-14-5-4-12(16-3)10-13(14)15/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene?
2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene has a molecular weight of 317.22 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene is sourced from PubChem (CID 104707260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).