3-(2-amino-1-hydroxyethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid

C14H19NO9 — CID 25268111

IUPAC3-(2-amino-1-hydroxyethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNCC(O)c1cccc(O)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H11NO2.C6H8O7/c9-5-8(11)6-2-1-3-7(10)4-6;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4,8,10-11H,5,9H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPJVGUHMEXXMESV-UHFFFAOYSA-N
MW345.30 g/mol
LogP-0.86
Rot. Bonds7

About 3-(2-amino-1-hydroxyethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid

3-(2-amino-1-hydroxyethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 25268111) has the molecular formula C14H19NO9 and a molecular weight of 345.30 g/mol. Its IUPAC name is 3-(2-amino-1-hydroxyethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3-(2-amino-1-hydroxyethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID25268111
Molecular FormulaC14H19NO9
Molecular Weight345.30 g/mol
Exact Mass345.11
IUPAC Name3-(2-amino-1-hydroxyethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNCC(O)c1cccc(O)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H11NO2.C6H8O7/c9-5-8(11)6-2-1-3-7(10)4-6;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4,8,10-11H,5,9H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPJVGUHMEXXMESV-UHFFFAOYSA-N
XLogP-0.86
TPSA198.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.30
LogP ≤ 5-0.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1-hydroxyethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 3-(2-amino-1-hydroxyethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 25268111) is 3-(2-amino-1-hydroxyethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3-(2-amino-1-hydroxyethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3-(2-amino-1-hydroxyethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid is NCC(O)c1cccc(O)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3-(2-amino-1-hydroxyethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is PJVGUHMEXXMESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C6H8O7/c9-5-8(11)6-2-1-3-7(10)4-6;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4,8,10-11H,5,9H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 3-(2-amino-1-hydroxyethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid?
3-(2-amino-1-hydroxyethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 345.30 g/mol, XLogP of -0.86, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1-hydroxyethyl)phenol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 25268111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).