4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane

C21H36N6O7 — CID 165008876

IUPAC4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane
SMILESC.CN(C)CCO.CN(C)CCOc1ccc(N)c([N+](=O)[O-])c1.Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O3.C6H6N2O3.C4H11NO.CH4/c1-12(2)5-6-16-8-3-4-9(11)10(7-8)13(14)15;7-5-2-1-4(9)3-6(5)8(10)11;1-5(2)3-4-6;/h3-4,7H,5-6,11H2,1-2H3;1-3,9H,7H2;6H,3-4H2,1-2H3;1H4
InChIKeyJJUUVGFQGKBDMG-UHFFFAOYSA-N
MW484.55 g/mol
LogP2.18
Rot. Bonds8

About 4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane

4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane (PubChem CID 165008876) has the molecular formula C21H36N6O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is 4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane.

Molecular Properties

Compound Name4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane
PubChem CID165008876
Molecular FormulaC21H36N6O7
Molecular Weight484.55 g/mol
Exact Mass484.26
IUPAC Name4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane
SMILESC.CN(C)CCO.CN(C)CCOc1ccc(N)c([N+](=O)[O-])c1.Nc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O3.C6H6N2O3.C4H11NO.CH4/c1-12(2)5-6-16-8-3-4-9(11)10(7-8)13(14)15;7-5-2-1-4(9)3-6(5)8(10)11;1-5(2)3-4-6;/h3-4,7H,5-6,11H2,1-2H3;1-3,9H,7H2;6H,3-4H2,1-2H3;1H4
InChIKeyJJUUVGFQGKBDMG-UHFFFAOYSA-N
XLogP2.18
TPSA194.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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

5-[2-(dimethylamino)ethoxy]-2-nitrobenzaldehyde
CID 11708505
4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide
CID 27795603
4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione
CID 154809804
2-nitro-4-(2-phenylsulfanylethoxy)aniline
CID 21496502
4-[(4-fluorophenyl)methoxy]-2-nitroaniline
CID 69306114
4-(3-morpholin-4-ylpropoxy)-2-nitroaniline
CID 142691529
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-3-nitrobenzamide
CID 63727577
ethyl 2-amino-5-[2-(dimethylamino)ethoxy]benzoate
CID 61306548
3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol
CID 14595396
4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 61447205
4-[4-(4-hydroxy-2-nitrophenoxy)-3-nitrophenoxy]-3-nitrophenol
CID 91275856
methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate
CID 10662091

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane?
The IUPAC name of 4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane (CID 165008876) is 4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane.
What is the SMILES notation for 4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane?
The canonical SMILES for 4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane is C.CN(C)CCO.CN(C)CCOc1ccc(N)c([N+](=O)[O-])c1.Nc1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane?
The InChIKey is JJUUVGFQGKBDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3.C6H6N2O3.C4H11NO.CH4/c1-12(2)5-6-16-8-3-4-9(11)10(7-8)13(14)15;7-5-2-1-4(9)3-6(5)8(10)11;1-5(2)3-4-6;/h3-4,7H,5-6,11H2,1-2H3;1-3,9H,7H2;6H,3-4H2,1-2H3;1H4.
What are the key properties of 4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane?
4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane has a molecular weight of 484.55 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane is sourced from PubChem (CID 165008876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).