2-[2-(2-nitroanilino)ethyl-(oxetan-3-yl)amino]ethanol

C13H19N3O4 — CID 176898593

IUPAC2-[2-(2-nitroanilino)ethyl-(oxetan-3-yl)amino]ethanol
SMILESO=[N+]([O-])c1ccccc1NCCN(CCO)C1COC1
InChIInChI=1S/C13H19N3O4/c17-8-7-15(11-9-20-10-11)6-5-14-12-3-1-2-4-13(12)16(18)19/h1-4,11,14,17H,5-10H2
InChIKeyXYRQBLREAKCEFV-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.70
Rot. Bonds8

About 2-[2-(2-nitroanilino)ethyl-(oxetan-3-yl)amino]ethanol

2-[2-(2-nitroanilino)ethyl-(oxetan-3-yl)amino]ethanol (PubChem CID 176898593) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[2-(2-nitroanilino)ethyl-(oxetan-3-yl)amino]ethanol.

Molecular Properties

Compound Name2-[2-(2-nitroanilino)ethyl-(oxetan-3-yl)amino]ethanol
PubChem CID176898593
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[2-(2-nitroanilino)ethyl-(oxetan-3-yl)amino]ethanol
SMILESO=[N+]([O-])c1ccccc1NCCN(CCO)C1COC1
InChIInChI=1S/C13H19N3O4/c17-8-7-15(11-9-20-10-11)6-5-14-12-3-1-2-4-13(12)16(18)19/h1-4,11,14,17H,5-10H2
InChIKeyXYRQBLREAKCEFV-UHFFFAOYSA-N
XLogP0.70
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.70
H-Bond Donors ≤ 52
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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Related Compounds

2-[cyclopropyl-[2-(2-nitrophenyl)ethyl]amino]ethanol
CID 55147193
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
2-[cyclohexyl-[2-(2-nitrophenyl)ethyl]amino]ethanol
CID 63062306
2-(2-nitroanilino)ethylazanium iodide
CID 158180928
2-[methyl-[1-[(2-nitroanilino)methyl]cyclohexyl]amino]ethanol
CID 133313137
1-(1-hydroxyethylamino)ethanol;3-(2-nitroanilino)propan-1-ol
CID 69484807
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464
N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51221370
ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate
CID 101334137
N-cyclopropyl-3-(2-nitroanilino)-N-(thiophen-2-ylmethyl)propanamide
CID 46598567
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-nitroanilino)ethyl-(oxetan-3-yl)amino]ethanol?
The IUPAC name of 2-[2-(2-nitroanilino)ethyl-(oxetan-3-yl)amino]ethanol (CID 176898593) is 2-[2-(2-nitroanilino)ethyl-(oxetan-3-yl)amino]ethanol.
What is the SMILES notation for 2-[2-(2-nitroanilino)ethyl-(oxetan-3-yl)amino]ethanol?
The canonical SMILES for 2-[2-(2-nitroanilino)ethyl-(oxetan-3-yl)amino]ethanol is O=[N+]([O-])c1ccccc1NCCN(CCO)C1COC1.
What is the InChIKey of 2-[2-(2-nitroanilino)ethyl-(oxetan-3-yl)amino]ethanol?
The InChIKey is XYRQBLREAKCEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c17-8-7-15(11-9-20-10-11)6-5-14-12-3-1-2-4-13(12)16(18)19/h1-4,11,14,17H,5-10H2.
What are the key properties of 2-[2-(2-nitroanilino)ethyl-(oxetan-3-yl)amino]ethanol?
2-[2-(2-nitroanilino)ethyl-(oxetan-3-yl)amino]ethanol has a molecular weight of 281.31 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-nitroanilino)ethyl-(oxetan-3-yl)amino]ethanol is sourced from PubChem (CID 176898593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).