N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide

C14H21N3O3 — CID 47145443

IUPACN-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NCC(=O)NC(C)C(C)C
InChIInChI=1S/C14H21N3O3/c1-9(2)11(4)16-14(18)8-15-13-7-12(17(19)20)6-5-10(13)3/h5-7,9,11,15H,8H2,1-4H3,(H,16,18)
InChIKeyVCWSDJXUTFHFOA-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.48
Rot. Bonds6

About N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide

N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide (PubChem CID 47145443) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide
PubChem CID47145443
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NCC(=O)NC(C)C(C)C
InChIInChI=1S/C14H21N3O3/c1-9(2)11(4)16-14(18)8-15-13-7-12(17(19)20)6-5-10(13)3/h5-7,9,11,15H,8H2,1-4H3,(H,16,18)
InChIKeyVCWSDJXUTFHFOA-UHFFFAOYSA-N
XLogP2.48
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-5-nitroanilino)-N-propylacetamide
CID 32894813
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroanilino)acetamide
CID 9081630
3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid
CID 81065260
N-(3,5-difluorophenyl)-2-(2-methyl-5-nitroanilino)acetamide
CID 42026341
2-methyl-5-(2-methyl-5-nitroanilino)pentan-1-ol
CID 106158445
N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methyl-5-nitroanilino)acetamide
CID 9081598
4,4-dimethyl-2-[(2-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475077
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide
CID 31670165
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
N-(3-methylbutan-2-yl)-2-[2-(4-nitrophenyl)ethylamino]acetamide
CID 61489263
N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline
CID 62588847
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide?
The IUPAC name of N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide (CID 47145443) is N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide?
The canonical SMILES for N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide is Cc1ccc([N+](=O)[O-])cc1NCC(=O)NC(C)C(C)C.
What is the InChIKey of N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide?
The InChIKey is VCWSDJXUTFHFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)11(4)16-14(18)8-15-13-7-12(17(19)20)6-5-10(13)3/h5-7,9,11,15H,8H2,1-4H3,(H,16,18).
What are the key properties of N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide?
N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide has a molecular weight of 279.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-2-(2-methyl-5-nitroanilino)acetamide is sourced from PubChem (CID 47145443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).