2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol

C20H21N3O — CID 91024653

IUPAC2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCc1cccc(CN(Cc2ccccn2)Cc2ccccc2O)n1
InChIInChI=1S/C20H21N3O/c1-16-7-6-10-19(22-16)15-23(14-18-9-4-5-12-21-18)13-17-8-2-3-11-20(17)24/h2-12,24H,13-15H2,1H3
InChIKeyLFVCCNJZGCPFDX-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.69
Rot. Bonds6

About 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol

2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 91024653) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID91024653
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCc1cccc(CN(Cc2ccccn2)Cc2ccccc2O)n1
InChIInChI=1S/C20H21N3O/c1-16-7-6-10-19(22-16)15-23(14-18-9-4-5-12-21-18)13-17-8-2-3-11-20(17)24/h2-12,24H,13-15H2,1H3
InChIKeyLFVCCNJZGCPFDX-UHFFFAOYSA-N
XLogP3.69
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol (CID 91024653) is 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol is Cc1cccc(CN(Cc2ccccn2)Cc2ccccc2O)n1.
What is the InChIKey of 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is LFVCCNJZGCPFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-16-7-6-10-19(22-16)15-23(14-18-9-4-5-12-21-18)13-17-8-2-3-11-20(17)24/h2-12,24H,13-15H2,1H3.
What are the key properties of 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 319.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 91024653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).