4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol

C8H11NO3 — CID 5814

IUPAC4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol
SMILESNC[C@@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1
InChIKeySFLSHLFXELFNJZ-MRVPVSSYSA-N
MW169.18 g/mol
LogP0.09
Rot. Bonds2

About 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol

4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol (PubChem CID 5814) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol
PubChem CID5814
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol
SMILESNC[C@@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1
InChIKeySFLSHLFXELFNJZ-MRVPVSSYSA-N
XLogP0.09
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.09
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'}

Analyze 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol?
The IUPAC name of 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol (CID 5814) is 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol is NC[C@@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol?
The InChIKey is SFLSHLFXELFNJZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1.
What are the key properties of 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol?
4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol has a molecular weight of 169.18 g/mol, XLogP of 0.09, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol is sourced from PubChem (CID 5814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).