N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide

C13H18BrN3O3 — CID 31477713

IUPACN-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide
SMILESCCCCN(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H18BrN3O3/c1-3-4-7-16(2)9-13(18)15-12-6-5-10(17(19)20)8-11(12)14/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,18)
InChIKeyDYDFWOJIWALHDA-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.03
Rot. Bonds7

About N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide

N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide (PubChem CID 31477713) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide
PubChem CID31477713
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide
SMILESCCCCN(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H18BrN3O3/c1-3-4-7-16(2)9-13(18)15-12-6-5-10(17(19)20)8-11(12)14/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,18)
InChIKeyDYDFWOJIWALHDA-UHFFFAOYSA-N
XLogP3.03
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.03
H-Bond Donors ≤ 51
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

N-(2-bromo-4-nitrophenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 27215844
3-[butyl(methyl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 33403782
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
N-(2-bromophenyl)-2-[methyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 9252615
3-[(2-bromo-4-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 107810910
3-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229
2-[2-aminoethyl(methyl)amino]-N-(2,4-dibromophenyl)acetamide
CID 62687733
methyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate
CID 49232561
N-(4-bromo-3-methylphenyl)-2-[butyl(methyl)amino]acetamide
CID 109006163
N-(2-bromo-4-nitrophenyl)-2-(cyclopentylamino)acetamide
CID 60647189
N-(2-bromo-4-nitrophenyl)-2-(3-methylazetidin-3-yl)oxyacetamide
CID 102655824
2-[benzyl(methyl)amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 8901305

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide (CID 31477713) is N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide is CCCCN(C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide?
The InChIKey is DYDFWOJIWALHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-3-4-7-16(2)9-13(18)15-12-6-5-10(17(19)20)8-11(12)14/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,18).
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide?
N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide has a molecular weight of 344.21 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-[butyl(methyl)amino]acetamide is sourced from PubChem (CID 31477713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).