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

C12H19NO3 — CID 66090122

IUPAC4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol
SMILESCC(CCO)CNCc1ccc(O)c(O)c1
InChIInChI=1S/C12H19NO3/c1-9(4-5-14)7-13-8-10-2-3-11(15)12(16)6-10/h2-3,6,9,13-16H,4-5,7-8H2,1H3
InChIKeyPHGYRERNLICVQA-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.21
Rot. Bonds6

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

4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol (PubChem CID 66090122) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol
PubChem CID66090122
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol
SMILESCC(CCO)CNCc1ccc(O)c(O)c1
InChIInChI=1S/C12H19NO3/c1-9(4-5-14)7-13-8-10-2-3-11(15)12(16)6-10/h2-3,6,9,13-16H,4-5,7-8H2,1H3
InChIKeyPHGYRERNLICVQA-UHFFFAOYSA-N
XLogP1.21
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.21
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'}

Analyze 4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol
CID 66090620
4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 103581768
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81002997
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol
CID 113357899
4-[(3-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 66089910
4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzene-1,2-diol
CID 60957707
2-bromo-4-[(2-methylpentylamino)methyl]phenol
CID 115908134
4-[(2-hydroxyethylamino)methyl]benzene-1,2-diol
CID 28832999
4-(isoquinolin-6-ylmethylamino)-3-methylbutan-1-ol
CID 107038561
2-[[(4-hydroxy-2-methylbutyl)amino]methyl]-6-methylpyridin-3-ol
CID 79033166
3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol
CID 66092473
3-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzamide
CID 66089913

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol (CID 66090122) is 4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol is CC(CCO)CNCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol?
The InChIKey is PHGYRERNLICVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9(4-5-14)7-13-8-10-2-3-11(15)12(16)6-10/h2-3,6,9,13-16H,4-5,7-8H2,1H3.
What are the key properties of 4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol?
4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol has a molecular weight of 225.29 g/mol, XLogP of 1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-hydroxy-2-methylbutyl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 66090122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).