2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol

C15H24BrNO3 — CID 115961322

IUPAC2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol
SMILESCCCNCc1cc(Br)cc(C)c1OCCOCCO
InChIInChI=1S/C15H24BrNO3/c1-3-4-17-11-13-10-14(16)9-12(2)15(13)20-8-7-19-6-5-18/h9-10,17-18H,3-8,11H2,1-2H3
InChIKeyHPEWKXMYTFQYBC-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.64
Rot. Bonds10

About 2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol

2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol (PubChem CID 115961322) has the molecular formula C15H24BrNO3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol
PubChem CID115961322
Molecular FormulaC15H24BrNO3
Molecular Weight346.27 g/mol
Exact Mass345.09
IUPAC Name2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol
SMILESCCCNCc1cc(Br)cc(C)c1OCCOCCO
InChIInChI=1S/C15H24BrNO3/c1-3-4-17-11-13-10-14(16)9-12(2)15(13)20-8-7-19-6-5-18/h9-10,17-18H,3-8,11H2,1-2H3
InChIKeyHPEWKXMYTFQYBC-UHFFFAOYSA-N
XLogP2.64
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106450661
N-[[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]methyl]ethanamine
CID 103177966
2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide
CID 112620264
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 112620303
ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate
CID 115961358
[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol
CID 112621049
N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450662
N-[[5-bromo-3-methyl-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115961325
N-[[5-bromo-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 115961275
N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 115961748
(5-bromo-3-methyl-2-propoxyphenyl)methanol
CID 112621128
N-[[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-methylphenyl]methyl]ethanamine
CID 103032918

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol (CID 115961322) is 2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol is CCCNCc1cc(Br)cc(C)c1OCCOCCO.
What is the InChIKey of 2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol?
The InChIKey is HPEWKXMYTFQYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3/c1-3-4-17-11-13-10-14(16)9-12(2)15(13)20-8-7-19-6-5-18/h9-10,17-18H,3-8,11H2,1-2H3.
What are the key properties of 2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol?
2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol has a molecular weight of 346.27 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol is sourced from PubChem (CID 115961322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).