ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate

C13H19N3O4 — CID 80844400

IUPACethyl 4-[3-(methylamino)-5-nitroanilino]butanoate
SMILESCCOC(=O)CCCNc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-3-20-13(17)5-4-6-15-11-7-10(14-2)8-12(9-11)16(18)19/h7-9,14-15H,3-6H2,1-2H3
InChIKeyYPOVSECGFKPUDZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.39
Rot. Bonds8

About ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate

ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate (PubChem CID 80844400) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(methylamino)-5-nitroanilino]butanoate
PubChem CID80844400
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Nameethyl 4-[3-(methylamino)-5-nitroanilino]butanoate
SMILESCCOC(=O)CCCNc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4/c1-3-20-13(17)5-4-6-15-11-7-10(14-2)8-12(9-11)16(18)19/h7-9,14-15H,3-6H2,1-2H3
InChIKeyYPOVSECGFKPUDZ-UHFFFAOYSA-N
XLogP2.39
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 3-(3-amino-5-nitroanilino)propanoate
CID 80817127
3-N-(3-ethoxypropyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80772856
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
ethyl 3-(3-nitro-5-propan-2-yloxyanilino)propanoate
CID 80733229
ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate
CID 64578558
methyl 2-[3-(methylamino)-5-nitroanilino]acetate
CID 80778005
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
2-[2-[3-(methylamino)-5-nitroanilino]ethoxy]acetamide
CID 106241889
ethyl 4-(2-bromo-4-nitroanilino)butanoate
CID 64579336
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
1-N-methyl-3-N-(7-methyloctyl)-5-nitrobenzene-1,3-diamine
CID 107818914

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate?
The IUPAC name of ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate (CID 80844400) is ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate.
What is the SMILES notation for ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate?
The canonical SMILES for ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate is CCOC(=O)CCCNc1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate?
The InChIKey is YPOVSECGFKPUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-20-13(17)5-4-6-15-11-7-10(14-2)8-12(9-11)16(18)19/h7-9,14-15H,3-6H2,1-2H3.
What are the key properties of ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate?
ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate has a molecular weight of 281.31 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(methylamino)-5-nitroanilino]butanoate is sourced from PubChem (CID 80844400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).