3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid

C13H20N2O3 — CID 117384165

IUPAC3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid
SMILESCN(C)CCc1ccc(O)c(C(CN)C(=O)O)c1
InChIInChI=1S/C13H20N2O3/c1-15(2)6-5-9-3-4-12(16)10(7-9)11(8-14)13(17)18/h3-4,7,11,16H,5-6,8,14H2,1-2H3,(H,17,18)
InChIKeyDWQZCCSDUMEGRZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.62
Rot. Bonds6

About 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid

3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid (PubChem CID 117384165) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid
PubChem CID117384165
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid
SMILESCN(C)CCc1ccc(O)c(C(CN)C(=O)O)c1
InChIInChI=1S/C13H20N2O3/c1-15(2)6-5-9-3-4-12(16)10(7-9)11(8-14)13(17)18/h3-4,7,11,16H,5-6,8,14H2,1-2H3,(H,17,18)
InChIKeyDWQZCCSDUMEGRZ-UHFFFAOYSA-N
XLogP0.62
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid (CID 117384165) is 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid is CN(C)CCc1ccc(O)c(C(CN)C(=O)O)c1.
What is the InChIKey of 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid?
The InChIKey is DWQZCCSDUMEGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-15(2)6-5-9-3-4-12(16)10(7-9)11(8-14)13(17)18/h3-4,7,11,16H,5-6,8,14H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid?
3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 117384165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).