methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate

C13H18N2O4 — CID 62911658

IUPACmethyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
SMILESCCN(CCC(=O)OC)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-4-14(8-7-13(16)19-3)11-6-5-10(2)12(9-11)15(17)18/h5-6,9H,4,7-8H2,1-3H3
InChIKeyJFKDBMFEGYNBDA-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.29
Rot. Bonds6

About methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate

methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate (PubChem CID 62911658) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
PubChem CID62911658
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
SMILESCCN(CCC(=O)OC)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-4-14(8-7-13(16)19-3)11-6-5-10(2)12(9-11)15(17)18/h5-6,9H,4,7-8H2,1-3H3
InChIKeyJFKDBMFEGYNBDA-UHFFFAOYSA-N
XLogP2.29
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
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

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3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol
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methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate
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N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide
CID 100583736
methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
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methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate
CID 82347174
methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate
CID 106891970
methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate?
The IUPAC name of methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate (CID 62911658) is methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate?
The canonical SMILES for methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate is CCN(CCC(=O)OC)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate?
The InChIKey is JFKDBMFEGYNBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-14(8-7-13(16)19-3)11-6-5-10(2)12(9-11)15(17)18/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate?
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate has a molecular weight of 266.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate is sourced from PubChem (CID 62911658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).