ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate

C15H22BrNO3 — CID 115961358

IUPACethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate
SMILESCCCNCc1cc(Br)cc(C)c1OCC(=O)OCC
InChIInChI=1S/C15H22BrNO3/c1-4-6-17-9-12-8-13(16)7-11(3)15(12)20-10-14(18)19-5-2/h7-8,17H,4-6,9-10H2,1-3H3
InChIKeyGFGFXTCTRYGGJB-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.20
Rot. Bonds8

About ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate

ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate (PubChem CID 115961358) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate
PubChem CID115961358
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Nameethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate
SMILESCCCNCc1cc(Br)cc(C)c1OCC(=O)OCC
InChIInChI=1S/C15H22BrNO3/c1-4-6-17-9-12-8-13(16)7-11(3)15(12)20-10-14(18)19-5-2/h7-8,17H,4-6,9-10H2,1-3H3
InChIKeyGFGFXTCTRYGGJB-UHFFFAOYSA-N
XLogP3.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide
CID 112620264
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
CID 112620712
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 112620303
2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol
CID 115961322
N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106450661
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]-N-ethylacetamide
CID 115961792
butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate
CID 112621145
2-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]-N-propan-2-ylacetamide
CID 115961183
N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961747
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]-N,N-dimethylacetamide
CID 112620028
ethyl 2-[(3,5-dibromo-2-methoxyphenyl)methylamino]acetate
CID 60811348

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate (CID 115961358) is ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate is CCCNCc1cc(Br)cc(C)c1OCC(=O)OCC.
What is the InChIKey of ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate?
The InChIKey is GFGFXTCTRYGGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-4-6-17-9-12-8-13(16)7-11(3)15(12)20-10-14(18)19-5-2/h7-8,17H,4-6,9-10H2,1-3H3.
What are the key properties of ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate?
ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate has a molecular weight of 344.25 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate is sourced from PubChem (CID 115961358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).