4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol

C11H16N2O4 — CID 81411844

IUPAC4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol
SMILESCC(C)(CO)CNc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-11(2,7-14)6-12-9-4-3-8(15)5-10(9)13(16)17/h3-5,12,14-15H,6-7H2,1-2H3
InChIKeyWAYKUTUYAMARIY-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.73
Rot. Bonds5

About 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol

4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol (PubChem CID 81411844) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol.

Molecular Properties

Compound Name4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol
PubChem CID81411844
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol
SMILESCC(C)(CO)CNc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-11(2,7-14)6-12-9-4-3-8(15)5-10(9)13(16)17/h3-5,12,14-15H,6-7H2,1-2H3
InChIKeyWAYKUTUYAMARIY-UHFFFAOYSA-N
XLogP1.73
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
4-(methylamino)-3-nitrophenol
CID 22832045
3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
CID 66169292
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
3-(2,4-dinitroanilino)-2,2-difluoropropan-1-ol
CID 104858610
4-[(4-fluorophenyl)methylamino]-3-nitrophenol
CID 43750808
3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
CID 103269569
4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol
CID 62345637
N-(4-hydroxy-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604610
2-[(4-chloro-2-nitroanilino)methyl]-2-methylbutan-1-ol
CID 81412428
4-(2-hydroxyethoxyamino)-3-nitrophenol
CID 141096518
3-(4-bromo-2-nitroanilino)-2,2-difluoropropan-1-ol
CID 104858469

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol?
The IUPAC name of 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol (CID 81411844) is 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol.
What is the SMILES notation for 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol?
The canonical SMILES for 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol is CC(C)(CO)CNc1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol?
The InChIKey is WAYKUTUYAMARIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-11(2,7-14)6-12-9-4-3-8(15)5-10(9)13(16)17/h3-5,12,14-15H,6-7H2,1-2H3.
What are the key properties of 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol?
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol has a molecular weight of 240.26 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol is sourced from PubChem (CID 81411844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).