sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride

C9H13ClNNaO3 — CID 174756001

IUPACsodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
SMILESCNC[C@H](O)c1ccc(O)c(O)c1.[Cl-].[Na+]
InChIInChI=1S/C9H13NO3.ClH.Na/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;;/h2-4,9-13H,5H2,1H3;1H;/q;;+1/p-1/t9-;;/m0../s1
InChIKeyAXDRCTRUIXTTOH-WWPIYYJJSA-M
MW241.65 g/mol
LogP-5.64
Rot. Bonds3

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

sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride (PubChem CID 174756001) has the molecular formula C9H13ClNNaO3 and a molecular weight of 241.65 g/mol. Its IUPAC name is sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride.

Molecular Properties

Compound Namesodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
PubChem CID174756001
Molecular FormulaC9H13ClNNaO3
Molecular Weight241.65 g/mol
Exact Mass241.05
IUPAC Namesodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
SMILESCNC[C@H](O)c1ccc(O)c(O)c1.[Cl-].[Na+]
InChIInChI=1S/C9H13NO3.ClH.Na/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;;/h2-4,9-13H,5H2,1H3;1H;/q;;+1/p-1/t9-;;/m0../s1
InChIKeyAXDRCTRUIXTTOH-WWPIYYJJSA-M
XLogP-5.64
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.65
LogP ≤ 5-5.64
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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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
boric acid;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CID 23618421
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid
CID 67900576
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea
CID 174867789
2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid
CID 175014264
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
CID 20598480
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

Frequently Asked Questions

What is the IUPAC name of sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride?
The IUPAC name of sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride (CID 174756001) is sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride.
What is the SMILES notation for sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride?
The canonical SMILES for sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride is CNC[C@H](O)c1ccc(O)c(O)c1.[Cl-].[Na+].
What is the InChIKey of sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride?
The InChIKey is AXDRCTRUIXTTOH-WWPIYYJJSA-M. The full InChI is InChI=1S/C9H13NO3.ClH.Na/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;;/h2-4,9-13H,5H2,1H3;1H;/q;;+1/p-1/t9-;;/m0../s1.
What are the key properties of sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride?
sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride has a molecular weight of 241.65 g/mol, XLogP of -5.64, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride is sourced from PubChem (CID 174756001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).