5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol

C9H13NO4 — CID 55276777

IUPAC5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol
SMILESCN[C@H](CO)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H13NO4/c1-10-6(4-11)5-2-7(12)9(14)8(13)3-5/h2-3,6,10-14H,4H2,1H3/t6-/m1/s1
InChIKeyJNVHNGDWYWBXTI-ZCFIWIBFSA-N
MW199.21 g/mol
LogP0.06
Rot. Bonds3

About 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol

5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol (PubChem CID 55276777) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol
PubChem CID55276777
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol
SMILESCN[C@H](CO)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H13NO4/c1-10-6(4-11)5-2-7(12)9(14)8(13)3-5/h2-3,6,10-14H,4H2,1H3/t6-/m1/s1
InChIKeyJNVHNGDWYWBXTI-ZCFIWIBFSA-N
XLogP0.06
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol 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

5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,3-diol
CID 55276021
(2S)-2-(3-bromo-5-methylphenyl)-2-(methylamino)ethanol
CID 130641805
2-(4-methoxy-3,5-dimethylphenyl)-2-(methylamino)ethanol
CID 116859297
2-(3-amino-5-fluorophenyl)-2-(methylamino)ethanol
CID 130000481
2-(methylamino)-2-(4-propan-2-ylphenyl)ethanol
CID 54776090
(2R)-2-(3,4-dimethylphenyl)-2-(methylamino)ethanol
CID 93471271
3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile
CID 130041432
3-[(1R)-2-hydroxy-1-(methylamino)ethyl]-2-methylphenol
CID 130722281
(2R)-2-(4-bromo-3-chlorophenyl)-2-(methylamino)ethanol
CID 130740818
2-(3-bromo-4-chlorophenyl)-2-(methylamino)ethanol
CID 115563179
2-(4-methoxy-3-methylphenyl)-2-(methylamino)ethanol
CID 62132456
3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid
CID 55277115

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol?
The IUPAC name of 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol (CID 55276777) is 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol is CN[C@H](CO)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol?
The InChIKey is JNVHNGDWYWBXTI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13NO4/c1-10-6(4-11)5-2-7(12)9(14)8(13)3-5/h2-3,6,10-14H,4H2,1H3/t6-/m1/s1.
What are the key properties of 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol?
5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol has a molecular weight of 199.21 g/mol, XLogP of 0.06, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol is sourced from PubChem (CID 55276777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).