3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide

C13H19N3O3 — CID 104829926

IUPAC3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide
SMILESCC(NC(=O)c1cccc(N)c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C13H19N3O3/c1-8(13(2,3)4)15-12(17)9-6-5-7-10(14)11(9)16(18)19/h5-8H,14H2,1-4H3,(H,15,17)
InChIKeyGCPNVOQVMPRWAB-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.34
Rot. Bonds3

About 3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide

3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide (PubChem CID 104829926) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide
PubChem CID104829926
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide
SMILESCC(NC(=O)c1cccc(N)c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C13H19N3O3/c1-8(13(2,3)4)15-12(17)9-6-5-7-10(14)11(9)16(18)19/h5-8H,14H2,1-4H3,(H,15,17)
InChIKeyGCPNVOQVMPRWAB-UHFFFAOYSA-N
XLogP2.34
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.34
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

3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 115548201
3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide
CID 115548964
3-amino-N',N'-dimethyl-2-nitrobenzohydrazide
CID 83023174
3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 104830497
1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one
CID 170836479
2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide
CID 113242404
3-amino-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765683
3-amino-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
CID 115549148
3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide
CID 113333576
5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide
CID 104829906
2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide
CID 104592038
3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 113333559

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide?
The IUPAC name of 3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide (CID 104829926) is 3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide is CC(NC(=O)c1cccc(N)c1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide?
The InChIKey is GCPNVOQVMPRWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8(13(2,3)4)15-12(17)9-6-5-7-10(14)11(9)16(18)19/h5-8H,14H2,1-4H3,(H,15,17).
What are the key properties of 3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide?
3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide has a molecular weight of 265.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 104829926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).