methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate

C14H18BrNO4 — CID 61031824

IUPACmethyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C14H18BrNO4/c1-10-4-5-12(11(15)8-10)20-9-13(17)16(2)7-6-14(18)19-3/h4-5,8H,6-7,9H2,1-3H3
InChIKeySGXZLAZMSUYIBT-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.16
Rot. Bonds6

About methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate

methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate (PubChem CID 61031824) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate
PubChem CID61031824
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Namemethyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C14H18BrNO4/c1-10-4-5-12(11(15)8-10)20-9-13(17)16(2)7-6-14(18)19-3/h4-5,8H,6-7,9H2,1-3H3
InChIKeySGXZLAZMSUYIBT-UHFFFAOYSA-N
XLogP2.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(2-chloro-5-methylphenoxy)acetyl]-methylamino]propanoate
CID 61032213
methyl 3-[3-(2,5-dimethylphenoxy)propanoyl-methylamino]propanoate
CID 61243938
2-(2-bromo-4-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 965418
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate
CID 61032339
methyl 3-[[2-(2,6-dimethylphenoxy)acetyl]-methylamino]propanoate
CID 61031441
2-(2-bromo-4-methylphenoxy)-N,N-bis(2-methylpropyl)acetamide
CID 19169501
4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid
CID 43092375
2-(2-bromo-4-methylphenoxy)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60682396
methyl 4-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]butanoate
CID 60714443
1-(2-bromo-4-methylphenoxy)butan-2-one
CID 62040640
methyl 4-[[2-(2,4-difluorophenoxy)acetyl]-methylamino]butanoate
CID 60736752

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate?
The IUPAC name of methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate (CID 61031824) is methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate?
The canonical SMILES for methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate is COC(=O)CCN(C)C(=O)COc1ccc(C)cc1Br.
What is the InChIKey of methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate?
The InChIKey is SGXZLAZMSUYIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-10-4-5-12(11(15)8-10)20-9-13(17)16(2)7-6-14(18)19-3/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate?
methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate has a molecular weight of 344.21 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate is sourced from PubChem (CID 61031824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).