4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide

C13H19N3O4 — CID 71906158

IUPAC4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC(C)(C)C(C)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-8(17)13(2,3)15-10-6-5-9(12(18)14-4)7-11(10)16(19)20/h5-8,15,17H,1-4H3,(H,14,18)
InChIKeyAWDGOZHDJKAILM-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.53
Rot. Bonds5

About 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide

4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide (PubChem CID 71906158) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide
PubChem CID71906158
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NC(C)(C)C(C)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-8(17)13(2,3)15-10-6-5-9(12(18)14-4)7-11(10)16(19)20/h5-8,15,17H,1-4H3,(H,14,18)
InChIKeyAWDGOZHDJKAILM-UHFFFAOYSA-N
XLogP1.53
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide
CID 115624698
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
4-[[1-(1-hydroxyethyl)cyclopropyl]amino]-N-methyl-3-nitrobenzamide
CID 166243705
3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid
CID 82992665
4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969756
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
4,4-dimethyl-3-[4-(methylcarbamoyl)-2-nitroanilino]pentanoic acid
CID 175423902

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide (CID 71906158) is 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NC(C)(C)C(C)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide?
The InChIKey is AWDGOZHDJKAILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(17)13(2,3)15-10-6-5-9(12(18)14-4)7-11(10)16(19)20/h5-8,15,17H,1-4H3,(H,14,18).
What are the key properties of 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide?
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide has a molecular weight of 281.31 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 71906158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).