2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide

C12H16BrN3O3 — CID 115302619

IUPAC2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide
SMILESCNCC(C)CNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H16BrN3O3/c1-8(6-14-2)7-15-12(17)10-5-9(16(18)19)3-4-11(10)13/h3-5,8,14H,6-7H2,1-2H3,(H,15,17)
InChIKeyYMAPWGIIQMOQOW-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.94
Rot. Bonds6

About 2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide

2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide (PubChem CID 115302619) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide
PubChem CID115302619
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide
SMILESCNCC(C)CNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H16BrN3O3/c1-8(6-14-2)7-15-12(17)10-5-9(16(18)19)3-4-11(10)13/h3-5,8,14H,6-7H2,1-2H3,(H,15,17)
InChIKeyYMAPWGIIQMOQOW-UHFFFAOYSA-N
XLogP1.94
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.94
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'}

Analyze 2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
CID 102697779
2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107151855
2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
CID 66177095
2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide
CID 79538296
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide
CID 106336080
(2R)-2-[(2-bromo-5-nitrobenzoyl)amino]propanoic acid
CID 78979087
4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81479371
2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide
CID 63284303
2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
2-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63823221
3-methyl-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81478230

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide (CID 115302619) is 2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide is CNCC(C)CNC(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide?
The InChIKey is YMAPWGIIQMOQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-8(6-14-2)7-15-12(17)10-5-9(16(18)19)3-4-11(10)13/h3-5,8,14H,6-7H2,1-2H3,(H,15,17).
What are the key properties of 2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide?
2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide has a molecular weight of 330.18 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide is sourced from PubChem (CID 115302619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).