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

C13H21NO3 — CID 113232260

IUPAC4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol
SMILESCC(C)CC(O)CNCc1ccc(O)cc1O
InChIInChI=1S/C13H21NO3/c1-9(2)5-12(16)8-14-7-10-3-4-11(15)6-13(10)17/h3-4,6,9,12,14-17H,5,7-8H2,1-2H3
InChIKeyFEXUWUNYWONYHS-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.59
Rot. Bonds6

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

4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol (PubChem CID 113232260) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol
PubChem CID113232260
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol
SMILESCC(C)CC(O)CNCc1ccc(O)cc1O
InChIInChI=1S/C13H21NO3/c1-9(2)5-12(16)8-14-7-10-3-4-11(15)6-13(10)17/h3-4,6,9,12,14-17H,5,7-8H2,1-2H3
InChIKeyFEXUWUNYWONYHS-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': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride
CID 115603201
4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol
CID 66176106
1-[(2-fluorophenyl)methylamino]-4-methylpentan-2-ol
CID 103631775
4-[(2-methoxypropylamino)methyl]benzene-1,3-diol
CID 102696377
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
4-[(4-hydroxypentylamino)methyl]benzene-1,3-diol
CID 107267932
4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol
CID 115703170
4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol
CID 28726669
5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol
CID 111122786
1-[(3-fluorophenyl)methylamino]-4-methylpentan-2-ol
CID 103631776
4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol
CID 10687095

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol (CID 113232260) is 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol is CC(C)CC(O)CNCc1ccc(O)cc1O.
What is the InChIKey of 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol?
The InChIKey is FEXUWUNYWONYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(2)5-12(16)8-14-7-10-3-4-11(15)6-13(10)17/h3-4,6,9,12,14-17H,5,7-8H2,1-2H3.
What are the key properties of 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol?
4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-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-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol is sourced from PubChem (CID 113232260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).