2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide

C13H20N4O3 — CID 80803534

IUPAC2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide
SMILESCCNc1cc(NC(C)C(=O)N(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O3/c1-5-14-10-6-11(8-12(7-10)17(19)20)15-9(2)13(18)16(3)4/h6-9,14-15H,5H2,1-4H3
InChIKeyCNQQTJNRTAGKSN-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.92
Rot. Bonds6

About 2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide

2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide (PubChem CID 80803534) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide
PubChem CID80803534
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide
SMILESCCNc1cc(NC(C)C(=O)N(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O3/c1-5-14-10-6-11(8-12(7-10)17(19)20)15-9(2)13(18)16(3)4/h6-9,14-15H,5H2,1-4H3
InChIKeyCNQQTJNRTAGKSN-UHFFFAOYSA-N
XLogP1.92
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
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-methyl-5-nitroanilino)propanamide
CID 103111339
N-ethyl-2-[3-nitro-5-(propylamino)anilino]propanamide
CID 80783432
3-N-(1-ethoxypropan-2-yl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80813774
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
N-ethyl-2-[3-(ethylamino)-5-nitroanilino]acetamide
CID 80788070
3-N-(1-cyclohexylethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80801597
N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128
ethyl 2-(3-methyl-5-nitroanilino)propanoate
CID 112649121
2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide
CID 80809284
2-(3-hydrazinyl-5-nitroanilino)-N-propylpropanamide
CID 80897022
2-[2-(difluoromethyl)-4-nitroanilino]-N,N-dimethylpropanamide
CID 63735288

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide?
The IUPAC name of 2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide (CID 80803534) is 2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide is CCNc1cc(NC(C)C(=O)N(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide?
The InChIKey is CNQQTJNRTAGKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-5-14-10-6-11(8-12(7-10)17(19)20)15-9(2)13(18)16(3)4/h6-9,14-15H,5H2,1-4H3.
What are the key properties of 2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide?
2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide has a molecular weight of 280.33 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)-5-nitroanilino]-N,N-dimethylpropanamide is sourced from PubChem (CID 80803534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).