4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid

C17H18Cl3NO6 — CID 70127273

IUPAC4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid
SMILESCNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H13NO3.C8H5Cl3O3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h2-4,9-13H,5H2,1H3;1-2H,3H2,(H,12,13)/t9-;/m0./s1
InChIKeyFUFDUBMMJWDQML-FVGYRXGTSA-N
MW438.69 g/mol
LogP3.46
Rot. Bonds6

About 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid

4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid (PubChem CID 70127273) has the molecular formula C17H18Cl3NO6 and a molecular weight of 438.69 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid.

Molecular Properties

Compound Name4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid
PubChem CID70127273
Molecular FormulaC17H18Cl3NO6
Molecular Weight438.69 g/mol
Exact Mass437.02
IUPAC Name4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid
SMILESCNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C9H13NO3.C8H5Cl3O3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h2-4,9-13H,5H2,1H3;1-2H,3H2,(H,12,13)/t9-;/m0./s1
InChIKeyFUFDUBMMJWDQML-FVGYRXGTSA-N
XLogP3.46
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.69
LogP ≤ 53.46
H-Bond Donors ≤ 55
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': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid
CID 70059281
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
2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid
CID 175014264
[2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate
CID 134501095

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid?
The IUPAC name of 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid (CID 70127273) is 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid.
What is the SMILES notation for 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid?
The canonical SMILES for 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid is CNC[C@H](O)c1ccc(O)c(O)c1.O=C(O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid?
The InChIKey is FUFDUBMMJWDQML-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H13NO3.C8H5Cl3O3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h2-4,9-13H,5H2,1H3;1-2H,3H2,(H,12,13)/t9-;/m0./s1.
What are the key properties of 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid?
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid has a molecular weight of 438.69 g/mol, XLogP of 3.46, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;2-(2,4,5-trichlorophenoxy)acetic acid is sourced from PubChem (CID 70127273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).