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

C14H23NO2 — CID 111467132

IUPAC2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(CNC(C)C(C)CO)cc1C
InChIInChI=1S/C14H23NO2/c1-9-5-13(14(17)6-10(9)2)7-15-12(4)11(3)8-16/h5-6,11-12,15-17H,7-8H2,1-4H3
InChIKeyFJJGABSGQXYXAH-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.12
Rot. Bonds5

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

2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol (PubChem CID 111467132) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol.

Molecular Properties

Compound Name2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol
PubChem CID111467132
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol
SMILESCc1cc(O)c(CNC(C)C(C)CO)cc1C
InChIInChI=1S/C14H23NO2/c1-9-5-13(14(17)6-10(9)2)7-15-12(4)11(3)8-16/h5-6,11-12,15-17H,7-8H2,1-4H3
InChIKeyFJJGABSGQXYXAH-UHFFFAOYSA-N
XLogP2.12
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.12
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-methyl-3-[(2,4,5-trimethylphenyl)methylamino]butan-1-ol
CID 111448648
2-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-4,5-dimethylphenol
CID 103698714
4-fluoro-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 103948850
4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
CID 111448631
3-[(2,5-difluorophenyl)methylamino]-2-methylbutan-1-ol
CID 111448600
2-[[(3-hydroxy-2-methylpropyl)amino]methyl]-4,5-dimethylphenol
CID 111466490
2-methyl-3-[(2,4,5-trimethoxyphenyl)methylamino]butan-1-ol
CID 115644564
2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol
CID 111448482
4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 107453351
3-[(5-bromo-2-chlorophenyl)methylamino]-2-methylbutan-1-ol
CID 115732589
6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 55013118
3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol
CID 115644584

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol?
The IUPAC name of 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol (CID 111467132) is 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol.
What is the SMILES notation for 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol?
The canonical SMILES for 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol is Cc1cc(O)c(CNC(C)C(C)CO)cc1C.
What is the InChIKey of 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol?
The InChIKey is FJJGABSGQXYXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-9-5-13(14(17)6-10(9)2)7-15-12(4)11(3)8-16/h5-6,11-12,15-17H,7-8H2,1-4H3.
What are the key properties of 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol?
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol has a molecular weight of 237.34 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]-4,5-dimethylphenol is sourced from PubChem (CID 111467132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).