2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol

C13H21NO2 — CID 111466490

IUPAC2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(CNCC(C)CO)cc1C
InChIInChI=1S/C13H21NO2/c1-9(8-15)6-14-7-12-4-10(2)11(3)5-13(12)16/h4-5,9,14-16H,6-8H2,1-3H3
InChIKeyLYJPUWAYVHZQLP-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.73
Rot. Bonds5

About 2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol

2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol (PubChem CID 111466490) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol.

Molecular Properties

Compound Name2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol
PubChem CID111466490
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(CNCC(C)CO)cc1C
InChIInChI=1S/C13H21NO2/c1-9(8-15)6-14-7-12-4-10(2)11(3)5-13(12)16/h4-5,9,14-16H,6-8H2,1-3H3
InChIKeyLYJPUWAYVHZQLP-UHFFFAOYSA-N
XLogP1.73
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-4,5-dimethylphenol
CID 103698714
2-[[2-(2-hydroxyethyl)pentylamino]methyl]-4,5-dimethylphenol
CID 111470622
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol
CID 111467132
3-[(2-bromo-5-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 65036447
2-methyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylamino]propan-1-ol
CID 65037125
4-[(2S)-3-hydroxy-2-methylpropyl]-2,5-dimethylphenol
CID 130612651
3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropan-1-ol
CID 107230392
3-[(2-aminophenyl)methylamino]-2-methylpropan-1-ol
CID 66419250
6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
CID 62692219
3-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 115695888
2-[(2-cyclopropylethylamino)methyl]-4,5-dimethylphenol
CID 115656460
4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol
CID 115654121

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol?
The IUPAC name of 2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol (CID 111466490) is 2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol.
What is the SMILES notation for 2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol?
The canonical SMILES for 2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol is Cc1cc(O)c(CNCC(C)CO)cc1C.
What is the InChIKey of 2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol?
The InChIKey is LYJPUWAYVHZQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9(8-15)6-14-7-12-4-10(2)11(3)5-13(12)16/h4-5,9,14-16H,6-8H2,1-3H3.
What are the key properties of 2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol?
2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol has a molecular weight of 223.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol is sourced from PubChem (CID 111466490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).