N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide

C12H16BrN3O3 — CID 104815211

IUPACN-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide
SMILESCCCNCC(=O)Nc1cc([N+](=O)[O-])c(C)cc1Br
InChIInChI=1S/C12H16BrN3O3/c1-3-4-14-7-12(17)15-10-6-11(16(18)19)8(2)5-9(10)13/h5-6,14H,3-4,7H2,1-2H3,(H,15,17)
InChIKeySNPGNEGJNPGGLA-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.60
Rot. Bonds6

About N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide

N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide (PubChem CID 104815211) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide
PubChem CID104815211
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC NameN-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide
SMILESCCCNCC(=O)Nc1cc([N+](=O)[O-])c(C)cc1Br
InChIInChI=1S/C12H16BrN3O3/c1-3-4-14-7-12(17)15-10-6-11(16(18)19)8(2)5-9(10)13/h5-6,14H,3-4,7H2,1-2H3,(H,15,17)
InChIKeySNPGNEGJNPGGLA-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
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

N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
CID 113456286
2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 104815294
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 107570599
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide
CID 104815291
2-(2-aminoethoxy)-N-(2-bromo-4-methyl-5-nitrophenyl)acetamide
CID 104815312
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea
CID 75503857
3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid
CID 104815395
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea
CID 75477163
2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
CID 113456261
1-amino-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopropane-1-carboxamide
CID 104815289
2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104815405
N-(2,4-difluoro-6-nitrophenyl)-2-(propylamino)acetamide
CID 81310098

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide?
The IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide (CID 104815211) is N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide.
What is the SMILES notation for N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide?
The canonical SMILES for N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide is CCCNCC(=O)Nc1cc([N+](=O)[O-])c(C)cc1Br.
What is the InChIKey of N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide?
The InChIKey is SNPGNEGJNPGGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-3-4-14-7-12(17)15-10-6-11(16(18)19)8(2)5-9(10)13/h5-6,14H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide?
N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide has a molecular weight of 330.18 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide is sourced from PubChem (CID 104815211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).