2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide

C12H16BrN3O3 — CID 43711584

IUPAC2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide
SMILESCCC(C)C(N)C(=O)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrN3O3/c1-3-7(2)11(14)12(17)15-9-5-4-8(13)6-10(9)16(18)19/h4-7,11H,3,14H2,1-2H3,(H,15,17)
InChIKeyFCHJYVRLKSYGKQ-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.67
Rot. Bonds5

About 2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide

2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide (PubChem CID 43711584) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide.

Molecular Properties

Compound Name2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide
PubChem CID43711584
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide
SMILESCCC(C)C(N)C(=O)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrN3O3/c1-3-7(2)11(14)12(17)15-9-5-4-8(13)6-10(9)16(18)19/h4-7,11H,3,14H2,1-2H3,(H,15,17)
InChIKeyFCHJYVRLKSYGKQ-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
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

(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide
CID 61155628
(2S,3S)-2-amino-N-(4-fluoro-2-nitrophenyl)-3-methylpentanamide
CID 61179992
2-amino-N-(4-bromo-2-nitrophenyl)propanamide
CID 43711578
2-amino-N-(2,4-dibromophenyl)-3-methylpentanamide
CID 43702668
N-(4-bromo-2-nitrophenyl)-3-chloro-2-methylpropanamide
CID 55110433
(2R)-N-(4-bromo-2-nitrophenyl)-2-methoxypropanamide
CID 177353774
(2S)-2-amino-N-(4-bromo-2-fluorophenyl)-3-methylpentanamide
CID 61174208
(2S,3S)-2-amino-N-(5-bromo-2-methylphenyl)-3-methylpentanamide
CID 61178087
(2S,3S)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3-methylpentanamide
CID 107744120
N-(4-bromo-2-nitrophenyl)-2,2-difluoroacetamide
CID 58381574
(2S,3S)-2-amino-N-(5-bromo-2-methoxyphenyl)-3-methylpentanamide
CID 54967599
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
CID 61174424

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide?
The IUPAC name of 2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide (CID 43711584) is 2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide.
What is the SMILES notation for 2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide?
The canonical SMILES for 2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide is CCC(C)C(N)C(=O)Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide?
The InChIKey is FCHJYVRLKSYGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-3-7(2)11(14)12(17)15-9-5-4-8(13)6-10(9)16(18)19/h4-7,11H,3,14H2,1-2H3,(H,15,17).
What are the key properties of 2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide?
2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide has a molecular weight of 330.18 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-bromo-2-nitrophenyl)-3-methylpentanamide is sourced from PubChem (CID 43711584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).