3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid

C14H21NO5 — CID 82216782

IUPAC3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
SMILESCOc1ccc(C(O)CN(C)CCC(=O)O)c(OC)c1
InChIInChI=1S/C14H21NO5/c1-15(7-6-14(17)18)9-12(16)11-5-4-10(19-2)8-13(11)20-3/h4-5,8,12,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyAPHSIHHIXSWDII-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.14
Rot. Bonds8

About 3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid

3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid (PubChem CID 82216782) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
PubChem CID82216782
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
SMILESCOc1ccc(C(O)CN(C)CCC(=O)O)c(OC)c1
InChIInChI=1S/C14H21NO5/c1-15(7-6-14(17)18)9-12(16)11-5-4-10(19-2)8-13(11)20-3/h4-5,8,12,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyAPHSIHHIXSWDII-UHFFFAOYSA-N
XLogP1.14
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680
3-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216131
3-[[2-(2,4-dimethylphenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 82216029
1-(2,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61088835
3-[[2-hydroxy-2-(2-methoxy-3,5-dimethylphenyl)ethyl]-methylamino]propanoic acid
CID 82216917
2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 84556321
4-(2,5-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 6493924
2-(2,4-dimethoxyphenyl)-N',N'-dimethylpropanehydrazide
CID 116848082
N-[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropanamide
CID 112511023
4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521188
methyl 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]-methylamino]propanoate
CID 78966550
3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile
CID 5163746

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid (CID 82216782) is 3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid is COc1ccc(C(O)CN(C)CCC(=O)O)c(OC)c1.
What is the InChIKey of 3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid?
The InChIKey is APHSIHHIXSWDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-15(7-6-14(17)18)9-12(16)11-5-4-10(19-2)8-13(11)20-3/h4-5,8,12,16H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid?
3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid has a molecular weight of 283.32 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dimethoxyphenyl)-2-hydroxyethyl]-methylamino]propanoic acid is sourced from PubChem (CID 82216782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).