3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide

C13H19N3O4 — CID 107744863

IUPAC3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide
SMILESCC(C)(N)C(C)(C)C(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C13H19N3O4/c1-12(2,13(3,4)14)11(18)15-9-7-8(16(19)20)5-6-10(9)17/h5-7,17H,14H2,1-4H3,(H,15,18)
InChIKeyFDGGPCDFSCZCHV-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.00
Rot. Bonds4

About 3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide

3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide (PubChem CID 107744863) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide.

Molecular Properties

Compound Name3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide
PubChem CID107744863
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide
SMILESCC(C)(N)C(C)(C)C(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C13H19N3O4/c1-12(2,13(3,4)14)11(18)15-9-7-8(16(19)20)5-6-10(9)17/h5-7,17H,14H2,1-4H3,(H,15,18)
InChIKeyFDGGPCDFSCZCHV-UHFFFAOYSA-N
XLogP2.00
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-ethyl-N-(2-hydroxy-5-nitrophenyl)butanamide
CID 107744593
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 17100127
2-(3-fluorophenyl)-N-(2-hydroxy-5-nitrophenyl)-2-methylpropanamide
CID 71907229
N-(2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103944777
2-(aminomethyl)-N-(2-hydroxy-5-nitrophenyl)-4,4-dimethylpentanamide
CID 107744880
4-(2,2-dimethylpropanoylamino)-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 3323180
N-(2-hydroxy-5-nitrophenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 5069648
2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide
CID 52988833
3-amino-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 107744574
2-bromo-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4089912
5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid
CID 3546109
2-methylpropyl N-(2-hydroxy-5-nitrophenyl)carbamate
CID 56689131

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide?
The IUPAC name of 3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide (CID 107744863) is 3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide.
What is the SMILES notation for 3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide?
The canonical SMILES for 3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide is CC(C)(N)C(C)(C)C(=O)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide?
The InChIKey is FDGGPCDFSCZCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-12(2,13(3,4)14)11(18)15-9-7-8(16(19)20)5-6-10(9)17/h5-7,17H,14H2,1-4H3,(H,15,18).
What are the key properties of 3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide?
3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide has a molecular weight of 281.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide is sourced from PubChem (CID 107744863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).