4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide

C15H14N4O5 — CID 577524

IUPAC4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide
SMILESCN(Cc1ccccc1)C(=O)c1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O5/c1-17(9-10-5-3-2-4-6-10)15(20)14-12(18(21)22)7-11(16)8-13(14)19(23)24/h2-8H,9,16H2,1H3
InChIKeyABJXOCKJXZILDJ-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.36
Rot. Bonds5

About 4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide

4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide (PubChem CID 577524) has the molecular formula C15H14N4O5 and a molecular weight of 330.30 g/mol. Its IUPAC name is 4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide.

Molecular Properties

Compound Name4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide
PubChem CID577524
Molecular FormulaC15H14N4O5
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC Name4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide
SMILESCN(Cc1ccccc1)C(=O)c1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O5/c1-17(9-10-5-3-2-4-6-10)15(20)14-12(18(21)22)7-11(16)8-13(14)19(23)24/h2-8H,9,16H2,1H3
InChIKeyABJXOCKJXZILDJ-UHFFFAOYSA-N
XLogP2.36
TPSA132.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-diamino-N-benzyl-N-methylbenzamide
CID 61092300
N-benzyl-4-chloro-N-methyl-3,5-dinitrobenzamide
CID 4633771
N-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991
N-benzyl-2-fluoro-N-methyl-5-nitrobenzamide
CID 43377488
ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
CID 27665787
N-benzyl-N-methyl-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 25474038
N-benzyl-2,6-dimethoxy-N-methylbenzamide
CID 3333869
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2530827
4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide
CID 5209734
N-benzyl-4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-methylbenzamide
CID 27665732

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide?
The IUPAC name of 4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide (CID 577524) is 4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide.
What is the SMILES notation for 4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide?
The canonical SMILES for 4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide is CN(Cc1ccccc1)C(=O)c1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide?
The InChIKey is ABJXOCKJXZILDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5/c1-17(9-10-5-3-2-4-6-10)15(20)14-12(18(21)22)7-11(16)8-13(14)19(23)24/h2-8H,9,16H2,1H3.
What are the key properties of 4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide?
4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide has a molecular weight of 330.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-benzyl-N-methyl-2,6-dinitrobenzamide is sourced from PubChem (CID 577524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).