3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide

C13H18BrN3O3 — CID 106276928

IUPAC3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H18BrN3O3/c1-13(2,12(18)15-3)8-16-7-9-4-5-10(17(19)20)6-11(9)14/h4-6,16H,7-8H2,1-3H3,(H,15,18)
InChIKeyLEBWOFPSXFBRNW-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.22
Rot. Bonds6

About 3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide

3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide (PubChem CID 106276928) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide
PubChem CID106276928
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H18BrN3O3/c1-13(2,12(18)15-3)8-16-7-9-4-5-10(17(19)20)6-11(9)14/h4-6,16H,7-8H2,1-3H3,(H,15,18)
InChIKeyLEBWOFPSXFBRNW-UHFFFAOYSA-N
XLogP2.22
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.22
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

N-[(2-bromo-4-nitrophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83143763
2-(2-bromo-4-nitrophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 71972458
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
N-[(2-bromo-4-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616781
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-3,5-dimethylaniline
CID 107573669
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 54913874
3-[(2,4-dimethylphenyl)methylamino]-N,2,2-trimethylpropanamide
CID 113278332
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
2-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]-3-methoxy-2-methylpropanoic acid
CID 120531771
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155
N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518633
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 113487501

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide (CID 106276928) is 3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide?
The InChIKey is LEBWOFPSXFBRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-13(2,12(18)15-3)8-16-7-9-4-5-10(17(19)20)6-11(9)14/h4-6,16H,7-8H2,1-3H3,(H,15,18).
What are the key properties of 3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide?
3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide has a molecular weight of 344.21 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-nitrophenyl)methylamino]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 106276928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).