2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide

C13H20N4O3 — CID 80800878

IUPAC2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)Nc1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-4-8-15-13(18)9(2)16-11-7-5-6-10(14-3)12(11)17(19)20/h5-7,9,14,16H,4,8H2,1-3H3,(H,15,18)
InChIKeyAASZWTZEHUMUFR-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.96
Rot. Bonds7

About 2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide

2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide (PubChem CID 80800878) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide
PubChem CID80800878
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)Nc1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N4O3/c1-4-8-15-13(18)9(2)16-11-7-5-6-10(14-3)12(11)17(19)20/h5-7,9,14,16H,4,8H2,1-3H3,(H,15,18)
InChIKeyAASZWTZEHUMUFR-UHFFFAOYSA-N
XLogP1.96
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-N-methyl-2-[3-(methylamino)-2-nitroanilino]propanamide
CID 103113883
2-(3-amino-2-nitroanilino)-N-ethylpropanamide
CID 80801017
1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80802971
2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol
CID 80842073
2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide
CID 104718038
3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol
CID 80848426
1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80839098
2-(3-cyano-2-nitroanilino)-N-methylpropanamide
CID 113444941
2-(2-chloro-6-nitroanilino)-N-propylpropanamide
CID 62085502
2-(2-methylsulfanylanilino)-N-propylpropanamide
CID 113219250
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
CID 80810799

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide?
The IUPAC name of 2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide (CID 80800878) is 2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide.
What is the SMILES notation for 2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide?
The canonical SMILES for 2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide is CCCNC(=O)C(C)Nc1cccc(NC)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide?
The InChIKey is AASZWTZEHUMUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-8-15-13(18)9(2)16-11-7-5-6-10(14-3)12(11)17(19)20/h5-7,9,14,16H,4,8H2,1-3H3,(H,15,18).
What are the key properties of 2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide?
2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide has a molecular weight of 280.33 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)-2-nitroanilino]-N-propylpropanamide is sourced from PubChem (CID 80800878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).