N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide

C13H19N3O3 — CID 47370288

IUPACN-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-9(2)6-7-15-11-5-4-10(13(17)14-3)8-12(11)16(18)19/h4-5,8-9,15H,6-7H2,1-3H3,(H,14,17)
InChIKeyZKVKVAIGBWQUKK-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.41
Rot. Bonds6

About N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide

N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide (PubChem CID 47370288) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
PubChem CID47370288
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC NameN-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-9(2)6-7-15-11-5-4-10(13(17)14-3)8-12(11)16(18)19/h4-5,8-9,15H,6-7H2,1-3H3,(H,14,17)
InChIKeyZKVKVAIGBWQUKK-UHFFFAOYSA-N
XLogP2.41
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.41
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

4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
N-methyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 83000114
N-methyl-4-(2-methylsulfanylpropylamino)-3-nitrobenzamide
CID 115756077
4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide
CID 47446312
3-methyl-4-[4-(methylcarbamoyl)-2-nitroanilino]butanoic acid
CID 82992665
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide
CID 103990481
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-[(3-hydroxy-2-methylbutan-2-yl)amino]-N-methyl-3-nitrobenzamide
CID 71906158
3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
CID 106128772

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide?
The IUPAC name of N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide (CID 47370288) is N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide.
What is the SMILES notation for N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide?
The canonical SMILES for N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide is CNC(=O)c1ccc(NCCC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide?
The InChIKey is ZKVKVAIGBWQUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9(2)6-7-15-11-5-4-10(13(17)14-3)8-12(11)16(18)19/h4-5,8-9,15H,6-7H2,1-3H3,(H,14,17).
What are the key properties of N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide?
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide has a molecular weight of 265.31 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide is sourced from PubChem (CID 47370288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).