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

C20H19N3O4 — CID 15322585

IUPAC2-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CN(Cc2ccccn2)Cc2ccccc2O)c1
InChIInChI=1S/C20H19N3O4/c24-19-7-2-1-5-15(19)12-22(14-17-6-3-4-10-21-17)13-16-11-18(23(26)27)8-9-20(16)25/h1-11,24-25H,12-14H2
InChIKeyULBOZOYARLDXBC-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.60
Rot. Bonds7

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

2-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol (PubChem CID 15322585) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
PubChem CID15322585
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name2-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CN(Cc2ccccn2)Cc2ccccc2O)c1
InChIInChI=1S/C20H19N3O4/c24-19-7-2-1-5-15(19)12-22(14-17-6-3-4-10-21-17)13-16-11-18(23(26)27)8-9-20(16)25/h1-11,24-25H,12-14H2
InChIKeyULBOZOYARLDXBC-UHFFFAOYSA-N
XLogP3.60
TPSA99.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.60
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The IUPAC name of 2-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol (CID 15322585) is 2-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CN(Cc2ccccn2)Cc2ccccc2O)c1.
What is the InChIKey of 2-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The InChIKey is ULBOZOYARLDXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c24-19-7-2-1-5-15(19)12-22(14-17-6-3-4-10-21-17)13-16-11-18(23(26)27)8-9-20(16)25/h1-11,24-25H,12-14H2.
What are the key properties of 2-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
2-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol has a molecular weight of 365.39 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol is sourced from PubChem (CID 15322585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).