4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol

C12H19NO3 — CID 79253374

IUPAC4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol
SMILESCC(C)[C@@H](CO)NCc1ccc(O)c(O)c1
InChIInChI=1S/C12H19NO3/c1-8(2)10(7-14)13-6-9-3-4-11(15)12(16)5-9/h3-5,8,10,13-16H,6-7H2,1-2H3/t10-/m1/s1
InChIKeyZRZWUMQNYBQPPT-SNVBAGLBSA-N
MW225.29 g/mol
LogP1.20
Rot. Bonds5

About 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol

4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol (PubChem CID 79253374) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol
PubChem CID79253374
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol
SMILESCC(C)[C@@H](CO)NCc1ccc(O)c(O)c1
InChIInChI=1S/C12H19NO3/c1-8(2)10(7-14)13-6-9-3-4-11(15)12(16)5-9/h3-5,8,10,13-16H,6-7H2,1-2H3/t10-/m1/s1
InChIKeyZRZWUMQNYBQPPT-SNVBAGLBSA-N
XLogP1.20
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.20
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-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol
CID 113357899
(2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol
CID 79253395
4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol
CID 63843469
(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81145636
2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylbutan-1-ol
CID 79254253
4-[(hexan-2-ylamino)methyl]benzene-1,2-diol
CID 62196921
2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 79254471
2-fluoro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106700211
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 79254098
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-2-methoxyphenol
CID 113357900
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol
CID 43432460

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol (CID 79253374) is 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol is CC(C)[C@@H](CO)NCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol?
The InChIKey is ZRZWUMQNYBQPPT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(2)10(7-14)13-6-9-3-4-11(15)12(16)5-9/h3-5,8,10,13-16H,6-7H2,1-2H3/t10-/m1/s1.
What are the key properties of 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol?
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol has a molecular weight of 225.29 g/mol, XLogP of 1.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 79253374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).