2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol

C18H26N6O7 — CID 87924364

IUPAC2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol
SMILESNc1ccc(N(CCO)CCO)cc1[N+](=O)[O-].Nc1ccc(NCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4.C8H11N3O3/c11-9-2-1-8(7-10(9)13(16)17)12(3-5-14)4-6-15;9-7-2-1-6(10-3-4-12)5-8(7)11(13)14/h1-2,7,14-15H,3-6,11H2;1-2,5,10,12H,3-4,9H2
InChIKeyGVTZFZIPQPGVSB-UHFFFAOYSA-N
MW438.44 g/mol
LogP0.55
Rot. Bonds10

About 2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol

2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol (PubChem CID 87924364) has the molecular formula C18H26N6O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol.

Molecular Properties

Compound Name2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol
PubChem CID87924364
Molecular FormulaC18H26N6O7
Molecular Weight438.44 g/mol
Exact Mass438.19
IUPAC Name2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol
SMILESNc1ccc(N(CCO)CCO)cc1[N+](=O)[O-].Nc1ccc(NCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4.C8H11N3O3/c11-9-2-1-8(7-10(9)13(16)17)12(3-5-14)4-6-15;9-7-2-1-6(10-3-4-12)5-8(7)11(13)14/h1-2,7,14-15H,3-6,11H2;1-2,5,10,12H,3-4,9H2
InChIKeyGVTZFZIPQPGVSB-UHFFFAOYSA-N
XLogP0.55
TPSA214.28 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500438.44
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol?
The IUPAC name of 2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol (CID 87924364) is 2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol.
What is the SMILES notation for 2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol?
The canonical SMILES for 2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol is Nc1ccc(N(CCO)CCO)cc1[N+](=O)[O-].Nc1ccc(NCCO)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol?
The InChIKey is GVTZFZIPQPGVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4.C8H11N3O3/c11-9-2-1-8(7-10(9)13(16)17)12(3-5-14)4-6-15;9-7-2-1-6(10-3-4-12)5-8(7)11(13)14/h1-2,7,14-15H,3-6,11H2;1-2,5,10,12H,3-4,9H2.
What are the key properties of 2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol?
2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol has a molecular weight of 438.44 g/mol, XLogP of 0.55, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-N-(2-hydroxyethyl)-3-nitroanilino]ethanol;2-(4-amino-3-nitroanilino)ethanol is sourced from PubChem (CID 87924364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).