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

C11H17N3O4 — CID 17734

IUPAC2-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol
SMILESCNc1ccc(N(CCO)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4/c1-12-10-3-2-9(8-11(10)14(17)18)13(4-6-15)5-7-16/h2-3,8,12,15-16H,4-7H2,1H3
InChIKeyMWJSMPQOVHQYTE-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.43
Rot. Bonds7

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

2-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol (PubChem CID 17734) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol
PubChem CID17734
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol
SMILESCNc1ccc(N(CCO)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4/c1-12-10-3-2-9(8-11(10)14(17)18)13(4-6-15)5-7-16/h2-3,8,12,15-16H,4-7H2,1H3
InChIKeyMWJSMPQOVHQYTE-UHFFFAOYSA-N
XLogP0.43
TPSA98.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol?
The IUPAC name of 2-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol (CID 17734) is 2-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol is CNc1ccc(N(CCO)CCO)cc1[N+](=O)[O-].
What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol?
The InChIKey is MWJSMPQOVHQYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-12-10-3-2-9(8-11(10)14(17)18)13(4-6-15)5-7-16/h2-3,8,12,15-16H,4-7H2,1H3.
What are the key properties of 2-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol?
2-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol has a molecular weight of 255.27 g/mol, XLogP of 0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol is sourced from PubChem (CID 17734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).