2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol

C23H26N4O3 — CID 91537531

IUPAC2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol
SMILESCC(C)(C)c1cc([N+](=O)[O-])cc(CN(Cc2ccccn2)Cc2ccccn2)c1O
InChIInChI=1S/C23H26N4O3/c1-23(2,3)21-13-20(27(29)30)12-17(22(21)28)14-26(15-18-8-4-6-10-24-18)16-19-9-5-7-11-25-19/h4-13,28H,14-16H2,1-3H3
InChIKeyYFHQUTXJZOQLLA-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.59
Rot. Bonds7

About 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol (PubChem CID 91537531) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol.

Molecular Properties

Compound Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol
PubChem CID91537531
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol
SMILESCC(C)(C)c1cc([N+](=O)[O-])cc(CN(Cc2ccccn2)Cc2ccccn2)c1O
InChIInChI=1S/C23H26N4O3/c1-23(2,3)21-13-20(27(29)30)12-17(22(21)28)14-26(15-18-8-4-6-10-24-18)16-19-9-5-7-11-25-19/h4-13,28H,14-16H2,1-3H3
InChIKeyYFHQUTXJZOQLLA-UHFFFAOYSA-N
XLogP4.59
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.59
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'}

Analyze 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-[(4-nitrophenyl)diazenyl]phenol
CID 135458070
2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
CID 136730929
copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 71816328
2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 91381800
2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139161573
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-propylphenol;ethane
CID 157384836
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-naphthalen-2-ylphenol
CID 11388646
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol
CID 169201495
2-[methyl(pyridin-2-ylmethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 62052394

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol?
The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol (CID 91537531) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol.
What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol?
The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol is CC(C)(C)c1cc([N+](=O)[O-])cc(CN(Cc2ccccn2)Cc2ccccn2)c1O.
What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol?
The InChIKey is YFHQUTXJZOQLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-23(2,3)21-13-20(27(29)30)12-17(22(21)28)14-26(15-18-8-4-6-10-24-18)16-19-9-5-7-11-25-19/h4-13,28H,14-16H2,1-3H3.
What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol?
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol has a molecular weight of 406.49 g/mol, XLogP of 4.59, 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]-6-tert-butyl-4-nitrophenol is sourced from PubChem (CID 91537531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).