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

C9H13NO3 — CID 5816

IUPAC4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
InChIKeyUCTWMZQNUQWSLP-VIFPVBQESA-N
MW183.21 g/mol
LogP0.35
Rot. Bonds3

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

4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (PubChem CID 5816) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
PubChem CID5816
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
InChIKeyUCTWMZQNUQWSLP-VIFPVBQESA-N
XLogP0.35
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.35
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

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(+-)-Adrenaline
CID 838
Etilefrine
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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (CID 5816) is 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol is CNC[C@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The InChIKey is UCTWMZQNUQWSLP-VIFPVBQESA-N. The full InChI is InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1.
What are the key properties of 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol has a molecular weight of 183.21 g/mol, XLogP of 0.35, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 5816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).