methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate

C13H18BrNO3 — CID 63949097

IUPACmethyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate
SMILESCCNCc1cccc(Br)c1OCCC(=O)OC
InChIInChI=1S/C13H18BrNO3/c1-3-15-9-10-5-4-6-11(14)13(10)18-8-7-12(16)17-2/h4-6,15H,3,7-9H2,1-2H3
InChIKeyJLJFNOFZYAGCOJ-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.50
Rot. Bonds7

About methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate

methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate (PubChem CID 63949097) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate
PubChem CID63949097
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Namemethyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate
SMILESCCNCc1cccc(Br)c1OCCC(=O)OC
InChIInChI=1S/C13H18BrNO3/c1-3-15-9-10-5-4-6-11(14)13(10)18-8-7-12(16)17-2/h4-6,15H,3,7-9H2,1-2H3
InChIKeyJLJFNOFZYAGCOJ-UHFFFAOYSA-N
XLogP2.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate
CID 61390551
2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 61390059
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993
3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 62325837
methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 61390517
methyl 3-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
CID 112609166
methyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate
CID 60880960
2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N,N-diethylacetamide
CID 61390012
2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-carbamoylacetamide
CID 61390112
N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006126
3-[2-bromo-6-(ethylaminomethyl)phenoxy]-2-methylpropanamide
CID 61390121
N-[[3-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
CID 61390095

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate?
The IUPAC name of methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate (CID 63949097) is methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate.
What is the SMILES notation for methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate?
The canonical SMILES for methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate is CCNCc1cccc(Br)c1OCCC(=O)OC.
What is the InChIKey of methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate?
The InChIKey is JLJFNOFZYAGCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-3-15-9-10-5-4-6-11(14)13(10)18-8-7-12(16)17-2/h4-6,15H,3,7-9H2,1-2H3.
What are the key properties of methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate?
methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate has a molecular weight of 316.19 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate is sourced from PubChem (CID 63949097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).