2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide

C12H16BrN3O3 — CID 104815294

IUPAC2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
SMILESCCCC(N)C(=O)Nc1cc([N+](=O)[O-])c(C)cc1Br
InChIInChI=1S/C12H16BrN3O3/c1-3-4-9(14)12(17)15-10-6-11(16(18)19)7(2)5-8(10)13/h5-6,9H,3-4,14H2,1-2H3,(H,15,17)
InChIKeyXEFNGADESAWPNH-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.73
Rot. Bonds5

About 2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide

2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide (PubChem CID 104815294) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide.

Molecular Properties

Compound Name2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
PubChem CID104815294
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
SMILESCCCC(N)C(=O)Nc1cc([N+](=O)[O-])c(C)cc1Br
InChIInChI=1S/C12H16BrN3O3/c1-3-4-9(14)12(17)15-10-6-11(16(18)19)7(2)5-8(10)13/h5-6,9H,3-4,14H2,1-2H3,(H,15,17)
InChIKeyXEFNGADESAWPNH-UHFFFAOYSA-N
XLogP2.73
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.73
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

(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
(2S)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)hexanamide
CID 107146529
2-amino-N-(2,4-difluoro-5-nitrophenyl)pentanamide
CID 43709921
(2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide
CID 104909036
N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide
CID 104815211
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide
CID 107145335
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxybutyl)urea
CID 75477163
2-amino-N-(5-chloro-2-nitrophenyl)pentanamide
CID 43703652
2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104815405
(2R)-2-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 104815400
2-amino-N-(2-bromo-4,5-dimethoxyphenyl)pentanamide;hydrochloride
CID 119301241

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide?
The IUPAC name of 2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide (CID 104815294) is 2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide.
What is the SMILES notation for 2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide?
The canonical SMILES for 2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide is CCCC(N)C(=O)Nc1cc([N+](=O)[O-])c(C)cc1Br.
What is the InChIKey of 2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide?
The InChIKey is XEFNGADESAWPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-3-4-9(14)12(17)15-10-6-11(16(18)19)7(2)5-8(10)13/h5-6,9H,3-4,14H2,1-2H3,(H,15,17).
What are the key properties of 2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide?
2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide has a molecular weight of 330.18 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide is sourced from PubChem (CID 104815294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).