2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol

C13H21NO3 — CID 79254235

IUPAC2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CNC(CO)C(C)C)c1
InChIInChI=1S/C13H21NO3/c1-9(2)12(8-15)14-7-10-6-11(17-3)4-5-13(10)16/h4-6,9,12,14-16H,7-8H2,1-3H3
InChIKeyWGFVDJYUFNFEGX-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.51
Rot. Bonds6

About 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol

2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol (PubChem CID 79254235) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol
PubChem CID79254235
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CNC(CO)C(C)C)c1
InChIInChI=1S/C13H21NO3/c1-9(2)12(8-15)14-7-10-6-11(17-3)4-5-13(10)16/h4-6,9,12,14-16H,7-8H2,1-3H3
InChIKeyWGFVDJYUFNFEGX-UHFFFAOYSA-N
XLogP1.51
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.51
H-Bond Donors ≤ 53
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-5-methoxyphenyl)methylamino]propane-1,3-diol
CID 65310161
4-methoxy-2-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81368054
2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol
CID 114210362
4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
CID 28611091
4-methoxy-2-[(1-pyridin-4-ylethylamino)methyl]phenol
CID 43202313
4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol
CID 104530812
2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol
CID 43737388
2-[(hexan-3-ylamino)methyl]-4-methoxyphenol
CID 62118733
2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-4-methoxyphenol
CID 43751533
2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol
CID 64929896
4-methoxy-2-[[1-(oxan-4-yl)ethylamino]methyl]phenol
CID 103902332
4-methoxy-2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol
CID 103923964

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol?
The IUPAC name of 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol (CID 79254235) is 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol?
The canonical SMILES for 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol is COc1ccc(O)c(CNC(CO)C(C)C)c1.
What is the InChIKey of 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol?
The InChIKey is WGFVDJYUFNFEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(2)12(8-15)14-7-10-6-11(17-3)4-5-13(10)16/h4-6,9,12,14-16H,7-8H2,1-3H3.
What are the key properties of 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol?
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol has a molecular weight of 239.31 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol is sourced from PubChem (CID 79254235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).