methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate

C13H18BrNO4 — CID 54931340

IUPACmethyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(CCN)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C13H18BrNO4/c1-3-18-11-7-9(4-5-15)6-10(14)13(11)19-8-12(16)17-2/h6-7H,3-5,8,15H2,1-2H3
InChIKeyPYFJSEUPZOTZBI-UHFFFAOYSA-N
MW332.19 g/mol
LogP1.90
Rot. Bonds7

About methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate

methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate (PubChem CID 54931340) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate
PubChem CID54931340
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Namemethyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(CCN)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C13H18BrNO4/c1-3-18-11-7-9(4-5-15)6-10(14)13(11)19-8-12(16)17-2/h6-7H,3-5,8,15H2,1-2H3
InChIKeyPYFJSEUPZOTZBI-UHFFFAOYSA-N
XLogP1.90
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate (CID 54931340) is methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate is CCOc1cc(CCN)cc(Br)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate?
The InChIKey is PYFJSEUPZOTZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-3-18-11-7-9(4-5-15)6-10(14)13(11)19-8-12(16)17-2/h6-7H,3-5,8,15H2,1-2H3.
What are the key properties of methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate?
methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate has a molecular weight of 332.19 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 54931340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).