4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid

C12H17NO7 — CID 146306053

IUPAC4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
SMILESCNCC(O)c1ccc(O)c(O)c1.O=C(O)CC(=O)O
InChIInChI=1S/C9H13NO3.C3H4O4/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;4-2(5)1-3(6)7/h2-4,9-13H,5H2,1H3;1H2,(H,4,5)(H,6,7)
InChIKeyKVSQTCOQFBHZEK-UHFFFAOYSA-N
MW287.27 g/mol
LogP-0.10
Rot. Bonds5

About 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid

4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid (PubChem CID 146306053) has the molecular formula C12H17NO7 and a molecular weight of 287.27 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid.

Molecular Properties

Compound Name4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
PubChem CID146306053
Molecular FormulaC12H17NO7
Molecular Weight287.27 g/mol
Exact Mass287.10
IUPAC Name4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
SMILESCNCC(O)c1ccc(O)c(O)c1.O=C(O)CC(=O)O
InChIInChI=1S/C9H13NO3.C3H4O4/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;4-2(5)1-3(6)7/h2-4,9-13H,5H2,1H3;1H2,(H,4,5)(H,6,7)
InChIKeyKVSQTCOQFBHZEK-UHFFFAOYSA-N
XLogP-0.10
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic 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-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439
sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
CID 174756001
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid
CID 67900576
boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CID 23618421
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea
CID 174867789
N-[2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]phenyl]acetamide
CID 22161897
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70127273
2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid
CID 175014264
2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
CID 20598480
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid?
The IUPAC name of 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid (CID 146306053) is 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid.
What is the SMILES notation for 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid?
The canonical SMILES for 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid is CNCC(O)c1ccc(O)c(O)c1.O=C(O)CC(=O)O.
What is the InChIKey of 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid?
The InChIKey is KVSQTCOQFBHZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3.C3H4O4/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;4-2(5)1-3(6)7/h2-4,9-13H,5H2,1H3;1H2,(H,4,5)(H,6,7).
What are the key properties of 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid?
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid has a molecular weight of 287.27 g/mol, XLogP of -0.10, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid is sourced from PubChem (CID 146306053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).