methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate

C13H18ClNO4 — CID 104664543

IUPACmethyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate
SMILESCNCc1cc(Cl)cc(OC)c1OCCC(=O)OC
InChIInChI=1S/C13H18ClNO4/c1-15-8-9-6-10(14)7-11(17-2)13(9)19-5-4-12(16)18-3/h6-7,15H,4-5,8H2,1-3H3
InChIKeyMIEFLTRUETYNFT-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.01
Rot. Bonds7

About methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate

methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate (PubChem CID 104664543) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate
PubChem CID104664543
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Namemethyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate
SMILESCNCc1cc(Cl)cc(OC)c1OCCC(=O)OC
InChIInChI=1S/C13H18ClNO4/c1-15-8-9-6-10(14)7-11(17-2)13(9)19-5-4-12(16)18-3/h6-7,15H,4-5,8H2,1-3H3
InChIKeyMIEFLTRUETYNFT-UHFFFAOYSA-N
XLogP2.01
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide
CID 104664419
4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 104664360
1-[5-chloro-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]-N-methylmethanamine
CID 106450713
1-[5-chloro-2-(ethoxymethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 104664444
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]ethanamine
CID 114471773
3-[4-chloro-2-methoxy-6-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 104665105
4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide
CID 104666048
1-[5-chloro-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-N-methylmethanamine
CID 104664509
3-[2,4-dichloro-6-(methylaminomethyl)phenoxy]-N,N-dimethylpropanamide
CID 54879135
2-[4-chloro-2-(ethylaminomethyl)-6-methoxyphenoxy]-N,N-dimethylethanamine
CID 104664745
methyl 3-[2,4-dichloro-6-[(cyclopropylamino)methyl]phenoxy]propanoate
CID 63947658
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471775

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate?
The IUPAC name of methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate (CID 104664543) is methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate.
What is the SMILES notation for methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate?
The canonical SMILES for methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate is CNCc1cc(Cl)cc(OC)c1OCCC(=O)OC.
What is the InChIKey of methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate?
The InChIKey is MIEFLTRUETYNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-15-8-9-6-10(14)7-11(17-2)13(9)19-5-4-12(16)18-3/h6-7,15H,4-5,8H2,1-3H3.
What are the key properties of methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate?
methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate has a molecular weight of 287.74 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]propanoate is sourced from PubChem (CID 104664543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).