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

C12H16BrN3O3 — CID 61464382

IUPAC2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide
SMILESCC(NCc1ccc([N+](=O)[O-])cc1Br)C(=O)N(C)C
InChIInChI=1S/C12H16BrN3O3/c1-8(12(17)15(2)3)14-7-9-4-5-10(16(18)19)6-11(9)13/h4-6,8,14H,7H2,1-3H3
InChIKeyJJNDDOBOXRBSRX-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.92
Rot. Bonds5

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

2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide (PubChem CID 61464382) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide
PubChem CID61464382
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide
SMILESCC(NCc1ccc([N+](=O)[O-])cc1Br)C(=O)N(C)C
InChIInChI=1S/C12H16BrN3O3/c1-8(12(17)15(2)3)14-7-9-4-5-10(16(18)19)6-11(9)13/h4-6,8,14H,7H2,1-3H3
InChIKeyJJNDDOBOXRBSRX-UHFFFAOYSA-N
XLogP1.92
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.92
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

(2R)-2-[(2-bromophenyl)methylamino]-N,N-dimethylpropanamide
CID 103735378
1-(2-bromo-4-nitrophenyl)-2-methylpentan-3-one
CID 63548800
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide
CID 120507435
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
(1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81405020
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
N-[(2-bromo-4-nitrophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83143763
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 54913874
2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid
CID 103247600
N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61474161
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide?
The IUPAC name of 2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide (CID 61464382) is 2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide is CC(NCc1ccc([N+](=O)[O-])cc1Br)C(=O)N(C)C.
What is the InChIKey of 2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide?
The InChIKey is JJNDDOBOXRBSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-8(12(17)15(2)3)14-7-9-4-5-10(16(18)19)6-11(9)13/h4-6,8,14H,7H2,1-3H3.
What are the key properties of 2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide?
2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide has a molecular weight of 330.18 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-nitrophenyl)methylamino]-N,N-dimethylpropanamide is sourced from PubChem (CID 61464382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).