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

C9H13NO3 — CID 55276021

IUPAC5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,3-diol
SMILESCN[C@H](CO)c1cc(O)cc(O)c1
InChIInChI=1S/C9H13NO3/c1-10-9(5-11)6-2-7(12)4-8(13)3-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1
InChIKeyKTPHBKKSXWFMDS-SECBINFHSA-N
MW183.21 g/mol
LogP0.35
Rot. Bonds3

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

5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,3-diol (PubChem CID 55276021) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,3-diol
PubChem CID55276021
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,3-diol
SMILESCN[C@H](CO)c1cc(O)cc(O)c1
InChIInChI=1S/C9H13NO3/c1-10-9(5-11)6-2-7(12)4-8(13)3-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1
InChIKeyKTPHBKKSXWFMDS-SECBINFHSA-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

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Related Compounds

5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol
CID 55276777
2-(4-methoxy-3,5-dimethylphenyl)-2-(methylamino)ethanol
CID 116859297
(2S)-2-(3-bromo-5-methylphenyl)-2-(methylamino)ethanol
CID 130641805
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
5-[1-[(2-hydroxy-1-phenylethyl)amino]ethyl]benzene-1,3-diol
CID 107706519
3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile
CID 130041432
(2R)-2-(4-bromo-3-chlorophenyl)-2-(methylamino)ethanol
CID 130740818
2-(3-bromo-4-chlorophenyl)-2-(methylamino)ethanol
CID 115563179
ethane;5-[1-hydroxy-2-(methylamino)ethyl]benzene-1,3-diol
CID 143733652
2-(4-methoxy-3-methylphenyl)-2-(methylamino)ethanol
CID 62132456

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,3-diol (CID 55276021) is 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,3-diol is CN[C@H](CO)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,3-diol?
The InChIKey is KTPHBKKSXWFMDS-SECBINFHSA-N. The full InChI is InChI=1S/C9H13NO3/c1-10-9(5-11)6-2-7(12)4-8(13)3-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1.
What are the key properties of 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,3-diol?
5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,3-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 5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 55276021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).