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

C25H32N4O3 — CID 91117101

IUPAC2,6-bis[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
SMILESCc1cc(CN(CCO)Cc2ccccn2)c(O)c(CN(CCO)Cc2ccccn2)c1
InChIInChI=1S/C25H32N4O3/c1-20-14-21(16-28(10-12-30)18-23-6-2-4-8-26-23)25(32)22(15-20)17-29(11-13-31)19-24-7-3-5-9-27-24/h2-9,14-15,30-32H,10-13,16-19H2,1H3
InChIKeyVZXWGDBVUGISLW-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.48
Rot. Bonds12

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

2,6-bis[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol (PubChem CID 91117101) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2,6-bis[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
PubChem CID91117101
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name2,6-bis[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
SMILESCc1cc(CN(CCO)Cc2ccccn2)c(O)c(CN(CCO)Cc2ccccn2)c1
InChIInChI=1S/C25H32N4O3/c1-20-14-21(16-28(10-12-30)18-23-6-2-4-8-26-23)25(32)22(15-20)17-29(11-13-31)19-24-7-3-5-9-27-24/h2-9,14-15,30-32H,10-13,16-19H2,1H3
InChIKeyVZXWGDBVUGISLW-UHFFFAOYSA-N
XLogP2.48
TPSA92.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
The IUPAC name of 2,6-bis[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol (CID 91117101) is 2,6-bis[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol is Cc1cc(CN(CCO)Cc2ccccn2)c(O)c(CN(CCO)Cc2ccccn2)c1.
What is the InChIKey of 2,6-bis[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
The InChIKey is VZXWGDBVUGISLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-20-14-21(16-28(10-12-30)18-23-6-2-4-8-26-23)25(32)22(15-20)17-29(11-13-31)19-24-7-3-5-9-27-24/h2-9,14-15,30-32H,10-13,16-19H2,1H3.
What are the key properties of 2,6-bis[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol?
2,6-bis[[2-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol has a molecular weight of 436.56 g/mol, XLogP of 2.48, 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-hydroxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 91117101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).