2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide

C13H18BrN3O3 — CID 103107680

IUPAC2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)NCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O3/c1-4-16(3)13(18)9(2)15-8-10-7-11(14)5-6-12(10)17(19)20/h5-7,9,15H,4,8H2,1-3H3
InChIKeyYSBDOVIJASUOJI-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.31
Rot. Bonds6

About 2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide

2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide (PubChem CID 103107680) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide
PubChem CID103107680
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)NCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O3/c1-4-16(3)13(18)9(2)15-8-10-7-11(14)5-6-12(10)17(19)20/h5-7,9,15H,4,8H2,1-3H3
InChIKeyYSBDOVIJASUOJI-UHFFFAOYSA-N
XLogP2.31
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.31
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

2-[(4-bromophenyl)methylamino]-N-ethyl-N-methylpropanamide
CID 103107208
N,N-diethyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 43739340
2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 114381496
2-[(5-bromo-2-pyridinyl)methylamino]-N-ethyl-N-methylpropanamide
CID 103108096
(2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 103922975
N-ethyl-N-methyl-2-[(2,3,4-trihydroxyphenyl)methylamino]propanamide
CID 107731050
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
4-bromo-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-hydroxybenzamide
CID 103110775
2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide
CID 61464382
N-ethyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 103275902
N-ethyl-2-[(5-fluoro-2-methylphenyl)methylamino]-N-methylpropanamide
CID 103108692
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide?
The IUPAC name of 2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide (CID 103107680) is 2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide.
What is the SMILES notation for 2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide?
The canonical SMILES for 2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide is CCN(C)C(=O)C(C)NCc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide?
The InChIKey is YSBDOVIJASUOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-4-16(3)13(18)9(2)15-8-10-7-11(14)5-6-12(10)17(19)20/h5-7,9,15H,4,8H2,1-3H3.
What are the key properties of 2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide?
2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide has a molecular weight of 344.21 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide is sourced from PubChem (CID 103107680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).