3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide

C11H16N4O3 — CID 106918451

IUPAC3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide
SMILESCNC(=O)CCN(C)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-13-10(16)6-7-14(2)9-5-3-4-8(12)11(9)15(17)18/h3-5H,6-7,12H2,1-2H3,(H,13,16)
InChIKeyLQWKRWSGJKYXGD-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.75
Rot. Bonds5

About 3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide

3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide (PubChem CID 106918451) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide.

Molecular Properties

Compound Name3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide
PubChem CID106918451
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide
SMILESCNC(=O)CCN(C)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-13-10(16)6-7-14(2)9-5-3-4-8(12)11(9)15(17)18/h3-5H,6-7,12H2,1-2H3,(H,13,16)
InChIKeyLQWKRWSGJKYXGD-UHFFFAOYSA-N
XLogP0.75
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-hydrazinyl-N-methyl-2-nitroanilino)-N-methylpropanamide
CID 106918774
2-(3-amino-N-methyl-2-nitroanilino)ethanol
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2-(3-amino-N-methyl-2-nitroanilino)ethyl-methylcarbamic acid
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2-(3-amino-2-nitro-N-propylanilino)-N-methylacetamide
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3-(2-amino-3-ethoxy-N-methylanilino)-N-methylpropanamide
CID 106914206
3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 113333559
3-(2-amino-N-ethylanilino)-N-methylpropanamide
CID 62324074
3-amino-N',N'-dimethyl-2-nitrobenzohydrazide
CID 83023174
3-amino-4-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzamide
CID 106914247
3-[2-(ethylaminomethyl)-N-methylanilino]-N-methylpropanamide
CID 106916760
3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid
CID 115542570
methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
CID 106914531

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide?
The IUPAC name of 3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide (CID 106918451) is 3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide.
What is the SMILES notation for 3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide?
The canonical SMILES for 3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide is CNC(=O)CCN(C)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide?
The InChIKey is LQWKRWSGJKYXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-13-10(16)6-7-14(2)9-5-3-4-8(12)11(9)15(17)18/h3-5H,6-7,12H2,1-2H3,(H,13,16).
What are the key properties of 3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide?
3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide has a molecular weight of 252.27 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-N-methyl-2-nitroanilino)-N-methylpropanamide is sourced from PubChem (CID 106918451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).