methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate

C14H21NO3 — CID 79629983

IUPACmethyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate
SMILESCNCc1cccc(OCC(C)(C)C(=O)OC)c1
InChIInChI=1S/C14H21NO3/c1-14(2,13(16)17-4)10-18-12-7-5-6-11(8-12)9-15-3/h5-8,15H,9-10H2,1-4H3
InChIKeyRKTKWOUKEWAVAI-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.98
Rot. Bonds6

About methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate

methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate (PubChem CID 79629983) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate
PubChem CID79629983
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate
SMILESCNCc1cccc(OCC(C)(C)C(=O)OC)c1
InChIInChI=1S/C14H21NO3/c1-14(2,13(16)17-4)10-18-12-7-5-6-11(8-12)9-15-3/h5-8,15H,9-10H2,1-4H3
InChIKeyRKTKWOUKEWAVAI-UHFFFAOYSA-N
XLogP1.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate
CID 79620949
methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate
CID 79622779
methyl N-[2-[3-(methylaminomethyl)phenoxy]acetyl]carbamate
CID 106486093
ethyl 2-[3-(methylaminomethyl)phenoxy]acetate
CID 60882222
1-[3-(methoxymethoxy)phenyl]-N-methylmethanamine
CID 22931996
methyl 4-[[3-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60883533
2-[3-(methylaminomethyl)phenoxy]-N-propylacetamide
CID 43278288
3-[3-(methoxymethyl)phenoxy]-2,2-dimethylpropanehydrazide
CID 79627840
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093
3-[3-(methylaminomethyl)phenoxy]propan-1-ol
CID 57355503
methyl 2,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)phenoxy]propanoate
CID 79620550
methyl 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoate
CID 79620889

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate (CID 79629983) is methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate is CNCc1cccc(OCC(C)(C)C(=O)OC)c1.
What is the InChIKey of methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate?
The InChIKey is RKTKWOUKEWAVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,13(16)17-4)10-18-12-7-5-6-11(8-12)9-15-3/h5-8,15H,9-10H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate?
methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate has a molecular weight of 251.33 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate is sourced from PubChem (CID 79629983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).