4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid

C13H21NO6 — CID 174886468

IUPAC4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid
SMILESC=CC(=O)O.NCCc1ccc(O)c(O)c1.OCCO
InChIInChI=1S/C8H11NO2.C3H4O2.C2H6O2/c9-4-3-6-1-2-7(10)8(11)5-6;1-2-3(4)5;3-1-2-4/h1-2,5,10-11H,3-4,9H2;2H,1H2,(H,4,5);3-4H,1-2H2
InChIKeyCCVIVPQZVGLNGA-UHFFFAOYSA-N
MW287.31 g/mol
LogP-0.17
Rot. Bonds4

About 4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid

4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid (PubChem CID 174886468) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid.

Molecular Properties

Compound Name4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid
PubChem CID174886468
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid
SMILESC=CC(=O)O.NCCc1ccc(O)c(O)c1.OCCO
InChIInChI=1S/C8H11NO2.C3H4O2.C2H6O2/c9-4-3-6-1-2-7(10)8(11)5-6;1-2-3(4)5;3-1-2-4/h1-2,5,10-11H,3-4,9H2;2H,1H2,(H,4,5);3-4H,1-2H2
InChIKeyCCVIVPQZVGLNGA-UHFFFAOYSA-N
XLogP-0.17
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.31
LogP ≤ 5-0.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-aminoethyl)benzene-1,2-diol;N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
CID 175123795
CID 159860777
CID 159860777
4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
strontium;4-(2-aminoethyl)benzene-1,2-diol;hydride
CID 174942711
4-(2-aminoethyl)benzene-1,2-diol;2-hydroxyethyl(trimethyl)azanium
CID 174847471
4-(2-aminoethyl)benzene-1,2-diol;piperazine
CID 174812852
4-(2-aminoethyl)benzene-1,2-diol;2,3,4,5,6-pentahydroxyhexanal
CID 174940441
2-aminoethanol;prop-2-enoic acid
CID 19812730
4-[2-(tritioamino)ethyl]benzene-1,2-diol
CID 54417146
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid
CID 68621917

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid?
The IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid (CID 174886468) is 4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid.
What is the SMILES notation for 4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid?
The canonical SMILES for 4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid is C=CC(=O)O.NCCc1ccc(O)c(O)c1.OCCO.
What is the InChIKey of 4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid?
The InChIKey is CCVIVPQZVGLNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C3H4O2.C2H6O2/c9-4-3-6-1-2-7(10)8(11)5-6;1-2-3(4)5;3-1-2-4/h1-2,5,10-11H,3-4,9H2;2H,1H2,(H,4,5);3-4H,1-2H2.
What are the key properties of 4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid?
4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid has a molecular weight of 287.31 g/mol, XLogP of -0.17, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)benzene-1,2-diol;ethane-1,2-diol;prop-2-enoic acid is sourced from PubChem (CID 174886468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).