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

C9H15NO4 — CID 18674898

IUPAC4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
SMILESCNCC(O)c1ccc(O)c(O)c1.O
InChIInChI=1S/C9H13NO3.H2O/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H2
InChIKeySLGFWXQRPFMMDN-UHFFFAOYSA-N
MW201.22 g/mol
LogP-0.47
Rot. Bonds3

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

4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate (PubChem CID 18674898) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate.

Molecular Properties

Compound Name4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
PubChem CID18674898
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
SMILESCNCC(O)c1ccc(O)c(O)c1.O
InChIInChI=1S/C9H13NO3.H2O/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H2
InChIKeySLGFWXQRPFMMDN-UHFFFAOYSA-N
XLogP-0.47
TPSA104.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.47
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-[(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
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 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate?
The IUPAC name of 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate (CID 18674898) is 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate.
What is the SMILES notation for 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate?
The canonical SMILES for 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate is CNCC(O)c1ccc(O)c(O)c1.O.
What is the InChIKey of 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate?
The InChIKey is SLGFWXQRPFMMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3.H2O/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H2.
What are the key properties of 4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate?
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate has a molecular weight of 201.22 g/mol, XLogP of -0.47, 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;hydrate is sourced from PubChem (CID 18674898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).