2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol

C48H56N4O4 — CID 139039287

IUPAC2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(CN(Cc2ccccn2)Cc2cc(C)cc(C)c2O)c1.Cc1cc(C)c(O)c(CN(Cc2ccccn2)Cc2cc(C)cc(C)c2O)c1
InChIInChI=1S/2C24H28N2O2/c2*1-16-9-18(3)23(27)20(11-16)13-26(15-22-7-5-6-8-25-22)14-21-12-17(2)10-19(4)24(21)28/h2*5-12,27-28H,13-15H2,1-4H3
InChIKeyXCFGYVKSKJILQP-UHFFFAOYSA-N
MW753.00 g/mol
LogP9.86
Rot. Bonds12

About 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol

2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol (PubChem CID 139039287) has the molecular formula C48H56N4O4 and a molecular weight of 753.00 g/mol. Its IUPAC name is 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol
PubChem CID139039287
Molecular FormulaC48H56N4O4
Molecular Weight753.00 g/mol
Exact Mass752.43
IUPAC Name2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(CN(Cc2ccccn2)Cc2cc(C)cc(C)c2O)c1.Cc1cc(C)c(O)c(CN(Cc2ccccn2)Cc2cc(C)cc(C)c2O)c1
InChIInChI=1S/2C24H28N2O2/c2*1-16-9-18(3)23(27)20(11-16)13-26(15-22-7-5-6-8-25-22)14-21-12-17(2)10-19(4)24(21)28/h2*5-12,27-28H,13-15H2,1-4H3
InChIKeyXCFGYVKSKJILQP-UHFFFAOYSA-N
XLogP9.86
TPSA113.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 59.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,6-Bis(tert-butyl)-4-(morpholin-4-yl-2-pyridylmethyl)phenol
CID 4016538
2,6-dimethyl-4-[(E)-2-pyridin-2-ylethenyl]phenol
CID 135616214
4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyridin-2-ylphenol
CID 155528448
3-(4-Phenyl-6-pyridin-4-yl-2-pyridinyl)phenol
CID 46861757
3-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 46887284
3-(3,5-Dimethyl-4-hydroxybenzylidene)anabaseine
CID 135869163
2-[[(1-Benzylpiperidin-4-yl)amino]methyl]-4-pyridin-2-ylphenol
CID 135971342
4-(3,6-Dimethyl-2-pyrazinyl)-2-[({[1-(1-piperidinyl)cyclohexyl]methyl}amino)methyl]phenol
CID 135971346
2-[[(1-Benzylpiperidin-4-yl)amino]methyl]-4-pyrazin-2-ylphenol
CID 135971348
3-[6-(4-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091038
4-[6-(4-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091044
N'-hydroxy-3-[(E)-2-(4-hydroxy-3-pyridin-2-ylphenyl)ethenyl]benzenecarboximidamide
CID 155529262

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol?
The IUPAC name of 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol (CID 139039287) is 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol?
The canonical SMILES for 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol is Cc1cc(C)c(O)c(CN(Cc2ccccn2)Cc2cc(C)cc(C)c2O)c1.Cc1cc(C)c(O)c(CN(Cc2ccccn2)Cc2cc(C)cc(C)c2O)c1.
What is the InChIKey of 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol?
The InChIKey is XCFGYVKSKJILQP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H28N2O2/c2*1-16-9-18(3)23(27)20(11-16)13-26(15-22-7-5-6-8-25-22)14-21-12-17(2)10-19(4)24(21)28/h2*5-12,27-28H,13-15H2,1-4H3.
What are the key properties of 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol?
2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol has a molecular weight of 753.00 g/mol, XLogP of 9.86, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol is sourced from PubChem (CID 139039287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).