2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol

C20H20N4O3 — CID 91258301

IUPAC2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
SMILESCc1cccc(CN(Cc2ccccn2)Cc2cc([N+](=O)[O-])ccc2O)n1
InChIInChI=1S/C20H20N4O3/c1-15-5-4-7-18(22-15)14-23(13-17-6-2-3-10-21-17)12-16-11-19(24(26)27)8-9-20(16)25/h2-11,25H,12-14H2,1H3
InChIKeyQJZBWGWCZYIRAK-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.60
Rot. Bonds7

About 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol

2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol (PubChem CID 91258301) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
PubChem CID91258301
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
SMILESCc1cccc(CN(Cc2ccccn2)Cc2cc([N+](=O)[O-])ccc2O)n1
InChIInChI=1S/C20H20N4O3/c1-15-5-4-7-18(22-15)14-23(13-17-6-2-3-10-21-17)12-16-11-19(24(26)27)8-9-20(16)25/h2-11,25H,12-14H2,1H3
InChIKeyQJZBWGWCZYIRAK-UHFFFAOYSA-N
XLogP3.60
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-Nitroquinolin-5-ol
CID 5297354
8-Quinolinol, 7-((4-methyl-1-piperazinyl)methyl)-5-nitro-
CID 150803
1-Ethyl-2-[2-(2-hydroxy-5-nitro-phenyl)-vinyl]-quinolinium
CID 24746867
4-[Ethyl-(5-nitro-2-pyridinyl)amino]-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 44531974
2-[[3-[(7-Methylquinolin-4-yl)amino]propyl-propylamino]methyl]-4-nitrophenol
CID 46905074
4-nitro-2-[(E)-(6-quinolinylimino)methyl]phenol
CID 3841915
4-nitro-2-[(E)-(quinolin-5-ylimino)methyl]phenol
CID 5166286
2-[[3-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 44532524
2-[6-(3-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091036
2-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide
CID 118736706
2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide
CID 118736710
2-[(E)-2-[1-methyl-4-(4-methylpiperazin-1-yl)quinolin-1-ium-2-yl]ethenyl]-4-nitrophenol iodide
CID 118736712

Frequently Asked Questions

What is the IUPAC name of 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The IUPAC name of 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol (CID 91258301) is 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol is Cc1cccc(CN(Cc2ccccn2)Cc2cc([N+](=O)[O-])ccc2O)n1.
What is the InChIKey of 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The InChIKey is QJZBWGWCZYIRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-15-5-4-7-18(22-15)14-23(13-17-6-2-3-10-21-17)12-16-11-19(24(26)27)8-9-20(16)25/h2-11,25H,12-14H2,1H3.
What are the key properties of 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol has a molecular weight of 364.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol is sourced from PubChem (CID 91258301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).