2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide

C13H18BrN3O3 — CID 114381496

IUPAC2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O3/c1-8(2)16-13(18)9(3)15-7-10-4-5-11(14)6-12(10)17(19)20/h4-6,8-9,15H,7H2,1-3H3,(H,16,18)
InChIKeyIJPXDLZTEJPZNK-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.36
Rot. Bonds6

About 2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide

2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide (PubChem CID 114381496) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
PubChem CID114381496
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)NCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O3/c1-8(2)16-13(18)9(3)15-7-10-4-5-11(14)6-12(10)17(19)20/h4-6,8-9,15H,7H2,1-3H3,(H,16,18)
InChIKeyIJPXDLZTEJPZNK-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202039
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 106348727
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
CID 114381347
3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol
CID 114381554
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357
2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 106187364
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104916353
2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 114381198

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide (CID 114381496) is 2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)NCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide?
The InChIKey is IJPXDLZTEJPZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-8(2)16-13(18)9(3)15-7-10-4-5-11(14)6-12(10)17(19)20/h4-6,8-9,15H,7H2,1-3H3,(H,16,18).
What are the key properties of 2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide?
2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide has a molecular weight of 344.21 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-nitrophenyl)methylamino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 114381496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).