2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine

C16H22N6O6 — CID 21278587

IUPAC2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine
SMILESNc1cccc(N)c1[N+](=O)[O-].O=[N+]([O-])c1c(NCCO)cccc1NCCO
InChIInChI=1S/C10H15N3O4.C6H7N3O2/c14-6-4-11-8-2-1-3-9(12-5-7-15)10(8)13(16)17;7-4-2-1-3-5(8)6(4)9(10)11/h1-3,11-12,14-15H,4-7H2;1-3H,7-8H2
InChIKeyUDPUESRARARZMA-UHFFFAOYSA-N
MW394.39 g/mol
LogP1.16
Rot. Bonds8

About 2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine

2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine (PubChem CID 21278587) has the molecular formula C16H22N6O6 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine
PubChem CID21278587
Molecular FormulaC16H22N6O6
Molecular Weight394.39 g/mol
Exact Mass394.16
IUPAC Name2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine
SMILESNc1cccc(N)c1[N+](=O)[O-].O=[N+]([O-])c1c(NCCO)cccc1NCCO
InChIInChI=1S/C10H15N3O4.C6H7N3O2/c14-6-4-11-8-2-1-3-9(12-5-7-15)10(8)13(16)17;7-4-2-1-3-5(8)6(4)9(10)11/h1-3,11-12,14-15H,4-7H2;1-3H,7-8H2
InChIKeyUDPUESRARARZMA-UHFFFAOYSA-N
XLogP1.16
TPSA202.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.39
LogP ≤ 51.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-(2-hydroxyethylamino)-2-nitrophenol
CID 18984055
2-[2-[3-[2-(2-hydroxyethoxy)ethylamino]-2-nitroanilino]ethoxy]ethanol
CID 54067877
5-(3-amino-2-nitroanilino)pentan-2-ol
CID 106138135
3-[2-(3-amino-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83117237
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine
CID 80770797
2-(3-amino-5-chloro-2-nitroanilino)ethanol
CID 19851165
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80768379
2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
CID 138985927
3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine
CID 80804235
2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine
CID 80846275

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine?
The IUPAC name of 2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine (CID 21278587) is 2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine?
The canonical SMILES for 2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine is Nc1cccc(N)c1[N+](=O)[O-].O=[N+]([O-])c1c(NCCO)cccc1NCCO.
What is the InChIKey of 2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine?
The InChIKey is UDPUESRARARZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4.C6H7N3O2/c14-6-4-11-8-2-1-3-9(12-5-7-15)10(8)13(16)17;7-4-2-1-3-5(8)6(4)9(10)11/h1-3,11-12,14-15H,4-7H2;1-3H,7-8H2.
What are the key properties of 2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine?
2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine has a molecular weight of 394.39 g/mol, XLogP of 1.16, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 21278587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).