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

C9H14ClNO3 — CID 5924

IUPAC4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride
SMILESCNCC(O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H
InChIKeyATADHKWKHYVBTJ-UHFFFAOYSA-N
MW219.67 g/mol
LogP0.77
Rot. Bonds3

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

4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride (PubChem CID 5924) has the molecular formula C9H14ClNO3 and a molecular weight of 219.67 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride
PubChem CID5924
Molecular FormulaC9H14ClNO3
Molecular Weight219.67 g/mol
Exact Mass219.07
IUPAC Name4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride
SMILESCNCC(O)c1ccc(O)c(O)c1.Cl
InChIInChI=1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H
InChIKeyATADHKWKHYVBTJ-UHFFFAOYSA-N
XLogP0.77
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride (CID 5924) is 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride is CNCC(O)c1ccc(O)c(O)c1.Cl.
What is the InChIKey of 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride?
The InChIKey is ATADHKWKHYVBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H.
What are the key properties of 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride?
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride has a molecular weight of 219.67 g/mol, XLogP of 0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 5924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).