4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid

C13H18N2O5 — CID 79380237

IUPAC4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
SMILESCCN(CC(C)(C)O)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-4-14(8-13(2,3)18)10-6-5-9(12(16)17)7-11(10)15(19)20/h5-7,18H,4,8H2,1-3H3,(H,16,17)
InChIKeySSAVUFLOXKIBLD-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.89
Rot. Bonds6

About 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid

4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid (PubChem CID 79380237) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
PubChem CID79380237
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
SMILESCCN(CC(C)(C)O)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-4-14(8-13(2,3)18)10-6-5-9(12(16)17)7-11(10)15(19)20/h5-7,18H,4,8H2,1-3H3,(H,16,17)
InChIKeySSAVUFLOXKIBLD-UHFFFAOYSA-N
XLogP1.89
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 79377667
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide
CID 133313173
5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid
CID 79378217
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile
CID 78962154
4-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76934984
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 115556218
N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 79380403
4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid
CID 112660417

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid (CID 79380237) is 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid is CCN(CC(C)(C)O)c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid?
The InChIKey is SSAVUFLOXKIBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-4-14(8-13(2,3)18)10-6-5-9(12(16)17)7-11(10)15(19)20/h5-7,18H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid?
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 79380237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).