2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol

C21H23N3OS — CID 91532735

IUPAC2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol
SMILESCSc1cc(C)cc(CN(Cc2ccccn2)Cc2ccccn2)c1O
InChIInChI=1S/C21H23N3OS/c1-16-11-17(21(25)20(12-16)26-2)13-24(14-18-7-3-5-9-22-18)15-19-8-4-6-10-23-19/h3-12,25H,13-15H2,1-2H3
InChIKeyPLWHAFDJHXWJLE-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.41
Rot. Bonds7

About 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol (PubChem CID 91532735) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol.

Molecular Properties

Compound Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol
PubChem CID91532735
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol
SMILESCSc1cc(C)cc(CN(Cc2ccccn2)Cc2ccccn2)c1O
InChIInChI=1S/C21H23N3OS/c1-16-11-17(21(25)20(12-16)26-2)13-24(14-18-7-3-5-9-22-18)15-19-8-4-6-10-23-19/h3-12,25H,13-15H2,1-2H3
InChIKeyPLWHAFDJHXWJLE-UHFFFAOYSA-N
XLogP4.41
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[[6-(4-Ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol
CID 122182770
2,6-Ditert-butyl-4-[cyclohexylsulfanyl(pyridin-2-yl)methyl]phenol
CID 155519528
2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol
CID 91505249
2-((Bis(pyridin-2-ylmethyl)amino)methyl)-4-methylphenol
CID 9996071
n-(2-Hydroxybenzyl)-n,n-bis(2-pyridylmethyl)amine
CID 12101053
2-[[(2-Hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol
CID 21137982
(N-(2-hydroxy-5-methylbenzyl)-N,N',N'-tris(2-pyridinylmethyl)-1,2-ethanediamine)
CID 102457855
Phenol, 4-methyl-2,6-bis[[[2-(2-pyridinyl)ethyl]imino]methyl]-
CID 135441213
6-([2,2'-Bipyridin]-6(1H)-ylidene)cyclohexa-2,4-dien-1-one
CID 135961678
4-[2-[2-(4-Methyl-2-pyridinyl)-4-pyridinyl]ethenyl]phenol
CID 136659643
2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-4,6-diiodophenol
CID 155809231
2-((Bis(2-pyridinylmethyl)amino)methyl)-4,6-dimethylphenol
CID 362970

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol?
The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol (CID 91532735) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol.
What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol?
The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol is CSc1cc(C)cc(CN(Cc2ccccn2)Cc2ccccn2)c1O.
What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol?
The InChIKey is PLWHAFDJHXWJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-16-11-17(21(25)20(12-16)26-2)13-24(14-18-7-3-5-9-22-18)15-19-8-4-6-10-23-19/h3-12,25H,13-15H2,1-2H3.
What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol?
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol has a molecular weight of 365.50 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-methylsulfanylphenol is sourced from PubChem (CID 91532735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).