N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide

C14H21N3O3 — CID 87021168

IUPACN-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N(C)CCC(C)C
InChIInChI=1S/C14H21N3O3/c1-10(2)7-8-16(4)13-6-5-11(17(19)20)9-12(13)14(18)15-3/h5-6,9-10H,7-8H2,1-4H3,(H,15,18)
InChIKeyWAJRKWNHEYKTOH-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.44
Rot. Bonds6

About N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide

N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide (PubChem CID 87021168) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide
PubChem CID87021168
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N(C)CCC(C)C
InChIInChI=1S/C14H21N3O3/c1-10(2)7-8-16(4)13-6-5-11(17(19)20)9-12(13)14(18)15-3/h5-6,9-10H,7-8H2,1-4H3,(H,15,18)
InChIKeyWAJRKWNHEYKTOH-UHFFFAOYSA-N
XLogP2.44
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
CID 113224878
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
CID 87020741
2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide
CID 115318061
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
CID 133431053
2-(methylcarbamoyl)-4-nitrophenolate
CID 7072316
2-(dimethylamino)-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 47163635
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
2-(dimethylamino)-5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9277234
2-(dimethylamino)-5-nitro-N-[(2R)-4-pyrrolidin-1-ylbutan-2-yl]benzamide
CID 95328311
N-methyl-2-[[methyl(3-methylbutyl)amino]methyl]-4-nitroaniline
CID 62207410
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
2-(diethylamino)-N-hydroxy-5-nitrobenzamide
CID 91678196

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide?
The IUPAC name of N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide (CID 87021168) is N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide.
What is the SMILES notation for N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide?
The canonical SMILES for N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N(C)CCC(C)C.
What is the InChIKey of N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide?
The InChIKey is WAJRKWNHEYKTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(2)7-8-16(4)13-6-5-11(17(19)20)9-12(13)14(18)15-3/h5-6,9-10H,7-8H2,1-4H3,(H,15,18).
What are the key properties of N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide?
N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide is sourced from PubChem (CID 87021168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).