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

C13H21NO3 — CID 113357899

IUPAC4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol
SMILESCC(C)C(CCO)NCc1ccc(O)c(O)c1
InChIInChI=1S/C13H21NO3/c1-9(2)11(5-6-15)14-8-10-3-4-12(16)13(17)7-10/h3-4,7,9,11,14-17H,5-6,8H2,1-2H3
InChIKeyRPBGNRZBRCIABK-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.59
Rot. Bonds6

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

4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol (PubChem CID 113357899) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol
PubChem CID113357899
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol
SMILESCC(C)C(CCO)NCc1ccc(O)c(O)c1
InChIInChI=1S/C13H21NO3/c1-9(2)11(5-6-15)14-8-10-3-4-12(16)13(17)7-10/h3-4,7,9,11,14-17H,5-6,8H2,1-2H3
InChIKeyRPBGNRZBRCIABK-UHFFFAOYSA-N
XLogP1.59
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.59
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-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol
CID 79253374
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-2-methoxyphenol
CID 113357900
3-[(4-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 111469148
4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol
CID 66090122
3-fluoro-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenol
CID 104879239
4-[(hexan-2-ylamino)methyl]benzene-1,2-diol
CID 62196921
4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol
CID 63843469
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzamide
CID 103700904
3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
CID 106350971
4-methyl-3-(1H-pyrrol-3-ylmethylamino)pentan-1-ol
CID 115686338
3-[(3-ethoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 111469199
2-[4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenyl]propanoic acid
CID 106350938

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol (CID 113357899) is 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol is CC(C)C(CCO)NCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol?
The InChIKey is RPBGNRZBRCIABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(2)11(5-6-15)14-8-10-3-4-12(16)13(17)7-10/h3-4,7,9,11,14-17H,5-6,8H2,1-2H3.
What are the key properties of 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol?
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol has a molecular weight of 239.31 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 113357899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).