ethyl 2-(4-methylanilino)-3-nitrobutanoate

C13H18N2O4 — CID 135044447

IUPACethyl 2-(4-methylanilino)-3-nitrobutanoate
SMILESCCOC(=O)C(Nc1ccc(C)cc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-4-19-13(16)12(10(3)15(17)18)14-11-7-5-9(2)6-8-11/h5-8,10,12,14H,4H2,1-3H3
InChIKeyDSDGPKFWPWSUBH-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.00
Rot. Bonds6

About ethyl 2-(4-methylanilino)-3-nitrobutanoate

ethyl 2-(4-methylanilino)-3-nitrobutanoate (PubChem CID 135044447) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 2-(4-methylanilino)-3-nitrobutanoate.

Molecular Properties

Compound Nameethyl 2-(4-methylanilino)-3-nitrobutanoate
PubChem CID135044447
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl 2-(4-methylanilino)-3-nitrobutanoate
SMILESCCOC(=O)C(Nc1ccc(C)cc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-4-19-13(16)12(10(3)15(17)18)14-11-7-5-9(2)6-8-11/h5-8,10,12,14H,4H2,1-3H3
InChIKeyDSDGPKFWPWSUBH-UHFFFAOYSA-N
XLogP2.00
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
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

ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
ethyl 4-methyl-2-(4-methylanilino)-3-oxopentanoate
CID 150983092
ethyl 2-(4-bromoanilino)-3-methylpentanoate
CID 61319158
ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate
CID 167650197
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate
CID 75066711
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
ethyl 3-(4-methylanilino)hexanoate
CID 155464444
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate
CID 162373666
ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate
CID 129405127
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylanilino)-3-nitrobutanoate?
The IUPAC name of ethyl 2-(4-methylanilino)-3-nitrobutanoate (CID 135044447) is ethyl 2-(4-methylanilino)-3-nitrobutanoate.
What is the SMILES notation for ethyl 2-(4-methylanilino)-3-nitrobutanoate?
The canonical SMILES for ethyl 2-(4-methylanilino)-3-nitrobutanoate is CCOC(=O)C(Nc1ccc(C)cc1)C(C)[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4-methylanilino)-3-nitrobutanoate?
The InChIKey is DSDGPKFWPWSUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-19-13(16)12(10(3)15(17)18)14-11-7-5-9(2)6-8-11/h5-8,10,12,14H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-methylanilino)-3-nitrobutanoate?
ethyl 2-(4-methylanilino)-3-nitrobutanoate has a molecular weight of 266.30 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylanilino)-3-nitrobutanoate is sourced from PubChem (CID 135044447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).