3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide

C13H19N3O4 — CID 65053084

IUPAC3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide
SMILESCOCC(NC(=O)c1ccc([N+](=O)[O-])c(N)c1)C(C)C
InChIInChI=1S/C13H19N3O4/c1-8(2)11(7-20-3)15-13(17)9-4-5-12(16(18)19)10(14)6-9/h4-6,8,11H,7,14H2,1-3H3,(H,15,17)
InChIKeyYXHHWLVOTUNKTO-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.58
Rot. Bonds6

About 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide

3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide (PubChem CID 65053084) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide
PubChem CID65053084
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide
SMILESCOCC(NC(=O)c1ccc([N+](=O)[O-])c(N)c1)C(C)C
InChIInChI=1S/C13H19N3O4/c1-8(2)11(7-20-3)15-13(17)9-4-5-12(16(18)19)10(14)6-9/h4-6,8,11H,7,14H2,1-3H3,(H,15,17)
InChIKeyYXHHWLVOTUNKTO-UHFFFAOYSA-N
XLogP1.58
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-amino-4-methoxy-N-(1-methoxy-3-methylbutan-2-yl)benzamide
CID 65050177
N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104783705
3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 82847437
N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
CID 79252457
N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide
CID 106355322
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861
4-bromo-3-chloro-N-(1-methoxy-3-methylbutan-2-yl)benzamide
CID 81002884
N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 41377475
3-amino-N-(2,2-difluoroethyl)-4-nitrobenzamide
CID 113304064
methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate
CID 27895848
3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 81084501
2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide
CID 65049385

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide?
The IUPAC name of 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide (CID 65053084) is 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide?
The canonical SMILES for 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide is COCC(NC(=O)c1ccc([N+](=O)[O-])c(N)c1)C(C)C.
What is the InChIKey of 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide?
The InChIKey is YXHHWLVOTUNKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(2)11(7-20-3)15-13(17)9-4-5-12(16(18)19)10(14)6-9/h4-6,8,11H,7,14H2,1-3H3,(H,15,17).
What are the key properties of 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide?
3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide has a molecular weight of 281.31 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 65053084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).