2-[4-amino-N-(2-hydroxyethyl)-2-(2-nitrophenyl)anilino]ethanol

C16H19N3O4 — CID 18371610

IUPAC2-[4-amino-N-(2-hydroxyethyl)-2-(2-nitrophenyl)anilino]ethanol
SMILESNc1ccc(N(CCO)CCO)c(-c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O4/c17-12-5-6-15(18(7-9-20)8-10-21)14(11-12)13-3-1-2-4-16(13)19(22)23/h1-6,11,20-21H,7-10,17H2
InChIKeyJBHBLCVSCAOYIW-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.63
Rot. Bonds7

About 2-[4-amino-N-(2-hydroxyethyl)-2-(2-nitrophenyl)anilino]ethanol

2-[4-amino-N-(2-hydroxyethyl)-2-(2-nitrophenyl)anilino]ethanol (PubChem CID 18371610) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[4-amino-N-(2-hydroxyethyl)-2-(2-nitrophenyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-amino-N-(2-hydroxyethyl)-2-(2-nitrophenyl)anilino]ethanol
PubChem CID18371610
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name2-[4-amino-N-(2-hydroxyethyl)-2-(2-nitrophenyl)anilino]ethanol
SMILESNc1ccc(N(CCO)CCO)c(-c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O4/c17-12-5-6-15(18(7-9-20)8-10-21)14(11-12)13-3-1-2-4-16(13)19(22)23/h1-6,11,20-21H,7-10,17H2
InChIKeyJBHBLCVSCAOYIW-UHFFFAOYSA-N
XLogP1.63
TPSA112.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-2-(2-nitrophenyl)anilino]ethanol?
The IUPAC name of 2-[4-amino-N-(2-hydroxyethyl)-2-(2-nitrophenyl)anilino]ethanol (CID 18371610) is 2-[4-amino-N-(2-hydroxyethyl)-2-(2-nitrophenyl)anilino]ethanol.
What is the SMILES notation for 2-[4-amino-N-(2-hydroxyethyl)-2-(2-nitrophenyl)anilino]ethanol?
The canonical SMILES for 2-[4-amino-N-(2-hydroxyethyl)-2-(2-nitrophenyl)anilino]ethanol is Nc1ccc(N(CCO)CCO)c(-c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[4-amino-N-(2-hydroxyethyl)-2-(2-nitrophenyl)anilino]ethanol?
The InChIKey is JBHBLCVSCAOYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c17-12-5-6-15(18(7-9-20)8-10-21)14(11-12)13-3-1-2-4-16(13)19(22)23/h1-6,11,20-21H,7-10,17H2.
What are the key properties of 2-[4-amino-N-(2-hydroxyethyl)-2-(2-nitrophenyl)anilino]ethanol?
2-[4-amino-N-(2-hydroxyethyl)-2-(2-nitrophenyl)anilino]ethanol has a molecular weight of 317.35 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-N-(2-hydroxyethyl)-2-(2-nitrophenyl)anilino]ethanol is sourced from PubChem (CID 18371610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).