2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol

C18H22N4O6 — CID 71372012

IUPAC2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol
SMILESCN(C)CCN(Cc1cc([N+](=O)[O-])ccc1O)Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C18H22N4O6/c1-19(2)7-8-20(11-13-9-15(21(25)26)3-5-17(13)23)12-14-10-16(22(27)28)4-6-18(14)24/h3-6,9-10,23-24H,7-8,11-12H2,1-2H3
InChIKeyVMDWXOMCKPMZFZ-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.48
Rot. Bonds9

About 2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol

2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol (PubChem CID 71372012) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol
PubChem CID71372012
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Name2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol
SMILESCN(C)CCN(Cc1cc([N+](=O)[O-])ccc1O)Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C18H22N4O6/c1-19(2)7-8-20(11-13-9-15(21(25)26)3-5-17(13)23)12-14-10-16(22(27)28)4-6-18(14)24/h3-6,9-10,23-24H,7-8,11-12H2,1-2H3
InChIKeyVMDWXOMCKPMZFZ-UHFFFAOYSA-N
XLogP2.48
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[[2-hydroxyethyl(methyl)amino]methyl]-4-nitrophenol
CID 68609298
2-[[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
CID 136730929
2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
CID 157342719
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
2-(aminomethyl)-4-nitrophenol
CID 2115073
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
2-[(dimethylamino)methyl]-N,N-dimethyl-4-nitroaniline
CID 69081137
phenyl N-[(2-hydroxy-5-nitrophenyl)methyl]-N-methylcarbamate
CID 136825589
2-[[2-(dimethylamino)ethyl-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]amino]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 139159610

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol?
The IUPAC name of 2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol (CID 71372012) is 2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol is CN(C)CCN(Cc1cc([N+](=O)[O-])ccc1O)Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol?
The InChIKey is VMDWXOMCKPMZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-19(2)7-8-20(11-13-9-15(21(25)26)3-5-17(13)23)12-14-10-16(22(27)28)4-6-18(14)24/h3-6,9-10,23-24H,7-8,11-12H2,1-2H3.
What are the key properties of 2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol?
2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol has a molecular weight of 390.40 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)ethyl-[(2-hydroxy-5-nitrophenyl)methyl]amino]methyl]-4-nitrophenol is sourced from PubChem (CID 71372012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).