2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid

C15H23NO3 — CID 79630191

IUPAC2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid
SMILESCNC(C)c1ccc(C)cc1OCC(C)(C)C(=O)O
InChIInChI=1S/C15H23NO3/c1-10-6-7-12(11(2)16-5)13(8-10)19-9-15(3,4)14(17)18/h6-8,11,16H,9H2,1-5H3,(H,17,18)
InChIKeyJGTORNQEWQSRLE-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.77
Rot. Bonds6

About 2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid

2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid (PubChem CID 79630191) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid
PubChem CID79630191
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid
SMILESCNC(C)c1ccc(C)cc1OCC(C)(C)C(=O)O
InChIInChI=1S/C15H23NO3/c1-10-6-7-12(11(2)16-5)13(8-10)19-9-15(3,4)14(17)18/h6-8,11,16H,9H2,1-5H3,(H,17,18)
InChIKeyJGTORNQEWQSRLE-UHFFFAOYSA-N
XLogP2.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate
CID 79629302
N-(2-methylbutan-2-yl)-2-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]acetamide
CID 63639941
N,N-dimethyl-2-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]acetamide
CID 63639445
1-(2-ethoxy-4-methylphenyl)-N-methylethanamine
CID 63639272
3-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid
CID 79629896
3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-2,2-dimethylpropanoic acid
CID 79630091
N-(3-methylbutan-2-yl)-2-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]acetamide
CID 63638956
3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 107716703
N-methyl-1-[4-methyl-2-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 63638936
3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79016754
1-[2-(2-methoxyethoxy)-4-methylphenyl]-N-methylethanamine
CID 63640120
N-butan-2-yl-2-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]acetamide
CID 63639767

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid (CID 79630191) is 2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid is CNC(C)c1ccc(C)cc1OCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid?
The InChIKey is JGTORNQEWQSRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10-6-7-12(11(2)16-5)13(8-10)19-9-15(3,4)14(17)18/h6-8,11,16H,9H2,1-5H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid?
2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 79630191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).