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

C19H18N4O3 — CID 15299648

IUPAC2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C19H18N4O3/c24-19-8-7-18(23(25)26)11-15(19)12-22(13-16-5-1-3-9-20-16)14-17-6-2-4-10-21-17/h1-11,24H,12-14H2
InChIKeyNOCRPKUXWRQMHY-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.29
Rot. Bonds7

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

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol (PubChem CID 15299648) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
PubChem CID15299648
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C19H18N4O3/c24-19-8-7-18(23(25)26)11-15(19)12-22(13-16-5-1-3-9-20-16)14-17-6-2-4-10-21-17/h1-11,24H,12-14H2
InChIKeyNOCRPKUXWRQMHY-UHFFFAOYSA-N
XLogP3.29
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol (CID 15299648) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
The InChIKey is NOCRPKUXWRQMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c24-19-8-7-18(23(25)26)11-15(19)12-22(13-16-5-1-3-9-20-16)14-17-6-2-4-10-21-17/h1-11,24H,12-14H2.
What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol?
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol has a molecular weight of 350.38 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol is sourced from PubChem (CID 15299648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).