2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide

C12H16BrN3O4 — CID 82864395

IUPAC2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide
SMILESCOCCCC(N)C(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C12H16BrN3O4/c1-20-6-2-3-10(14)12(17)15-8-4-5-11(16(18)19)9(13)7-8/h4-5,7,10H,2-3,6,14H2,1H3,(H,15,17)
InChIKeyBCIFXQMMTKZPQY-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.05
Rot. Bonds7

About 2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide

2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide (PubChem CID 82864395) has the molecular formula C12H16BrN3O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide.

Molecular Properties

Compound Name2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide
PubChem CID82864395
Molecular FormulaC12H16BrN3O4
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide
SMILESCOCCCC(N)C(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C12H16BrN3O4/c1-20-6-2-3-10(14)12(17)15-8-4-5-11(16(18)19)9(13)7-8/h4-5,7,10H,2-3,6,14H2,1H3,(H,15,17)
InChIKeyBCIFXQMMTKZPQY-UHFFFAOYSA-N
XLogP2.05
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide
CID 82864686
2-amino-N-(4-chloro-3-nitrophenyl)-5-methoxypentanamide
CID 81082778
2-amino-5-methoxy-N-(3-nitrophenyl)pentanamide
CID 81082319
(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide
CID 82864467
2-amino-N-(4-ethyl-3-nitrophenyl)-4-methoxybutanamide
CID 62472666
methyl N-[4-[(2-amino-5-methoxypentanoyl)amino]phenyl]carbamate
CID 81071019
2-amino-5-methoxy-N-naphthalen-2-ylpentanamide
CID 81083067
2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide
CID 82864613
2-amino-N-(3-bromo-4-methylphenyl)-4-methoxybutanamide
CID 63334647
2-amino-N-(2-chloro-4-nitrophenyl)-5-methoxypentanamide
CID 81083150
N-(3-bromo-4-nitrophenyl)-3-chloro-2-methylpropanamide
CID 82864604
2-amino-N-(4-ethyl-3-nitrophenyl)hexanamide
CID 60854572

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide?
The IUPAC name of 2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide (CID 82864395) is 2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide.
What is the SMILES notation for 2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide?
The canonical SMILES for 2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide is COCCCC(N)C(=O)Nc1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of 2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide?
The InChIKey is BCIFXQMMTKZPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4/c1-20-6-2-3-10(14)12(17)15-8-4-5-11(16(18)19)9(13)7-8/h4-5,7,10H,2-3,6,14H2,1H3,(H,15,17).
What are the key properties of 2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide?
2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide has a molecular weight of 346.18 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-bromo-4-nitrophenyl)-5-methoxypentanamide is sourced from PubChem (CID 82864395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).