2,6-bis[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol

C35H36N4O3 — CID 12989395

IUPAC2,6-bis[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
SMILESCc1cc(CN(Cc2ccccn2)Cc2ccccc2O)c(O)c(CN(Cc2ccccn2)Cc2ccccc2O)c1
InChIInChI=1S/C35H36N4O3/c1-26-18-29(22-38(24-31-12-6-8-16-36-31)20-27-10-2-4-14-33(27)40)35(42)30(19-26)23-39(25-32-13-7-9-17-37-32)21-28-11-3-5-15-34(28)41/h2-19,40-42H,20-25H2,1H3
InChIKeyZIQQFNNYGZDLFV-UHFFFAOYSA-N
MW560.70 g/mol
LogP6.31
Rot. Bonds12

About 2,6-bis[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol

2,6-bis[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol (PubChem CID 12989395) has the molecular formula C35H36N4O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is 2,6-bis[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
PubChem CID12989395
Molecular FormulaC35H36N4O3
Molecular Weight560.70 g/mol
Exact Mass560.28
IUPAC Name2,6-bis[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
SMILESCc1cc(CN(Cc2ccccn2)Cc2ccccc2O)c(O)c(CN(Cc2ccccn2)Cc2ccccc2O)c1
InChIInChI=1S/C35H36N4O3/c1-26-18-29(22-38(24-31-12-6-8-16-36-31)20-27-10-2-4-14-33(27)40)35(42)30(19-26)23-39(25-32-13-7-9-17-37-32)21-28-11-3-5-15-34(28)41/h2-19,40-42H,20-25H2,1H3
InChIKeyZIQQFNNYGZDLFV-UHFFFAOYSA-N
XLogP6.31
TPSA92.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Dihydroxydiphenyl(2-pyridyl)methane
CID 69046
4-Methyl-2-[(quinolin-3-ylamino)methyl]phenol
CID 951116
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
2,6-diethyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
CID 14771898
2-[[(6-Phenyl-3-pyridinyl)amino]methyl]phenol
CID 122182763
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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
The IUPAC name of 2,6-bis[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol (CID 12989395) is 2,6-bis[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol is Cc1cc(CN(Cc2ccccn2)Cc2ccccc2O)c(O)c(CN(Cc2ccccn2)Cc2ccccc2O)c1.
What is the InChIKey of 2,6-bis[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
The InChIKey is ZIQQFNNYGZDLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O3/c1-26-18-29(22-38(24-31-12-6-8-16-36-31)20-27-10-2-4-14-33(27)40)35(42)30(19-26)23-39(25-32-13-7-9-17-37-32)21-28-11-3-5-15-34(28)41/h2-19,40-42H,20-25H2,1H3.
What are the key properties of 2,6-bis[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
2,6-bis[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol has a molecular weight of 560.70 g/mol, XLogP of 6.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 12989395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).