2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide

C12H16BrN3O3 — CID 62657860

IUPAC2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
SMILESCCCNCCNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H16BrN3O3/c1-2-5-14-6-7-15-12(17)10-8-9(16(18)19)3-4-11(10)13/h3-4,8,14H,2,5-7H2,1H3,(H,15,17)
InChIKeyVIUMRHSUTNNNLH-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.09
Rot. Bonds7

About 2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide

2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide (PubChem CID 62657860) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
PubChem CID62657860
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
SMILESCCCNCCNC(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C12H16BrN3O3/c1-2-5-14-6-7-15-12(17)10-8-9(16(18)19)3-4-11(10)13/h3-4,8,14H,2,5-7H2,1H3,(H,15,17)
InChIKeyVIUMRHSUTNNNLH-UHFFFAOYSA-N
XLogP2.09
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-nitrobenzamide
CID 83040350
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-bromo-N-[2-(ethylsulfamoyl)ethyl]-5-nitrobenzamide
CID 106336133
2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide
CID 106336080
2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide
CID 63284303
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-bromo-5-nitrobenzamide
CID 106235460
2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide
CID 79538296
2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 94056788
2-bromo-N-[(1-ethylcyclopentyl)methyl]-5-nitrobenzamide
CID 103766411
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262
2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
CID 102697779
2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide
CID 115302619

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide?
The IUPAC name of 2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide (CID 62657860) is 2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide.
What is the SMILES notation for 2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide?
The canonical SMILES for 2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide is CCCNCCNC(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide?
The InChIKey is VIUMRHSUTNNNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-2-5-14-6-7-15-12(17)10-8-9(16(18)19)3-4-11(10)13/h3-4,8,14H,2,5-7H2,1H3,(H,15,17).
What are the key properties of 2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide?
2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide has a molecular weight of 330.18 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide is sourced from PubChem (CID 62657860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).