N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide

C12H17N3O3 — CID 69272436

IUPACN-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-12(2,3)7-11(16)14-9-5-4-8(13)6-10(9)15(17)18/h4-6H,7,13H2,1-3H3,(H,14,16)
InChIKeyMWEUWGXDUZZTSL-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.55
Rot. Bonds3

About N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide

N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide (PubChem CID 69272436) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide
PubChem CID69272436
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-12(2,3)7-11(16)14-9-5-4-8(13)6-10(9)15(17)18/h4-6H,7,13H2,1-3H3,(H,14,16)
InChIKeyMWEUWGXDUZZTSL-UHFFFAOYSA-N
XLogP2.55
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine
CID 145250251
4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid
CID 63116322
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide
CID 19189245
N-(4-amino-2-nitrophenyl)-4-nitrobenzamide
CID 3089914
2-(4-aminophenyl)-N-(4-bromo-2-nitrophenyl)acetamide
CID 43711570
N-(2-amino-4-chlorophenyl)-3,3-dimethylbutanamide
CID 16781358
1-N-(2-aminoethyl)-2-nitrobenzene-1,4-diamine;ethane;propane
CID 162439486
CID 171371571
CID 171371571
2-(3-aminophenyl)-N-(4-bromo-2-nitrophenyl)acetamide
CID 65350055
6-amino-N-(4-fluoro-2-nitrophenyl)-4,4-dimethylhexanamide
CID 65290458
5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide
CID 106098370
N-(4-hydroxy-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604610

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide?
The IUPAC name of N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide (CID 69272436) is N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide?
The canonical SMILES for N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide?
The InChIKey is MWEUWGXDUZZTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2,3)7-11(16)14-9-5-4-8(13)6-10(9)15(17)18/h4-6H,7,13H2,1-3H3,(H,14,16).
What are the key properties of N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide?
N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide has a molecular weight of 251.29 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 69272436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).