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

C20H21N3O — CID 169201495

IUPAC2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol
SMILESCc1cccc(CN(Cc2ccccn2)Cc2ccccn2)c1O
InChIInChI=1S/C20H21N3O/c1-16-7-6-8-17(20(16)24)13-23(14-18-9-2-4-11-21-18)15-19-10-3-5-12-22-19/h2-12,24H,13-15H2,1H3
InChIKeyBYPASXPFJRRBOC-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.69
Rot. Bonds6

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

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol (PubChem CID 169201495) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol
PubChem CID169201495
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol
SMILESCc1cccc(CN(Cc2ccccn2)Cc2ccccn2)c1O
InChIInChI=1S/C20H21N3O/c1-16-7-6-8-17(20(16)24)13-23(14-18-9-2-4-11-21-18)15-19-10-3-5-12-22-19/h2-12,24H,13-15H2,1H3
InChIKeyBYPASXPFJRRBOC-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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Related Compounds

1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+)
CID 59077179
2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride
CID 17382576
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;bis(ethane-1,1-diol);manganese
CID 153499818
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane
CID 157384836
2-[[bis(pyridin-2-ylmethyl)amino]methyl]aniline
CID 69057347
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369
2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
CID 122555202
3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-1-benzofuran-4-ol;zinc
CID 175746078
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278
2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139162848

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol?
The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol (CID 169201495) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol.
What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol?
The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol is Cc1cccc(CN(Cc2ccccn2)Cc2ccccn2)c1O.
What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol?
The InChIKey is BYPASXPFJRRBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-16-7-6-8-17(20(16)24)13-23(14-18-9-2-4-11-21-18)15-19-10-3-5-12-22-19/h2-12,24H,13-15H2,1H3.
What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol?
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol 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-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol is sourced from PubChem (CID 169201495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).