4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol

C11H17NO3 — CID 28724969

IUPAC4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol
SMILESCC(C)(CO)NCc1ccc(O)c(O)c1
InChIInChI=1S/C11H17NO3/c1-11(2,7-13)12-6-8-3-4-9(14)10(15)5-8/h3-5,12-15H,6-7H2,1-2H3
InChIKeyYWAFPCQBHSYXGR-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.96
Rot. Bonds4

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

4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol (PubChem CID 28724969) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol
PubChem CID28724969
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol
SMILESCC(C)(CO)NCc1ccc(O)c(O)c1
InChIInChI=1S/C11H17NO3/c1-11(2,7-13)12-6-8-3-4-9(14)10(15)5-8/h3-5,12-15H,6-7H2,1-2H3
InChIKeyYWAFPCQBHSYXGR-UHFFFAOYSA-N
XLogP0.96
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.96
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

3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenol
CID 28725427
2-methyl-2-[(4-methylsulfinylphenyl)methylamino]propan-1-ol
CID 71973291
methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate
CID 43725940
2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 75355894
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287
2-[(3-bromophenyl)methylamino]-2-methylpropan-1-ol
CID 4715466
2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]propan-1-ol
CID 115133411
ethane;4-(methylaminomethyl)benzene-1,2-diol
CID 142030506
4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzoic acid;hydrochloride
CID 17157155
2-[(4-methoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
CID 6458035
N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide
CID 67129617
2-methyl-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol
CID 63050676

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol (CID 28724969) is 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol is CC(C)(CO)NCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol?
The InChIKey is YWAFPCQBHSYXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2,7-13)12-6-8-3-4-9(14)10(15)5-8/h3-5,12-15H,6-7H2,1-2H3.
What are the key properties of 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol?
4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol has a molecular weight of 211.26 g/mol, XLogP of 0.96, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 28724969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).