ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate

C14H20N2O4 — CID 62007213

IUPACethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OCC)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H20N2O4/c1-4-8-15(10-14(17)20-5-2)12-6-7-13(16(18)19)11(3)9-12/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyRVSRJRZILKWZQN-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.68
Rot. Bonds7

About ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate

ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate (PubChem CID 62007213) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
PubChem CID62007213
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Nameethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OCC)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H20N2O4/c1-4-8-15(10-14(17)20-5-2)12-6-7-13(16(18)19)11(3)9-12/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyRVSRJRZILKWZQN-UHFFFAOYSA-N
XLogP2.68
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(3-methyl-4-nitro-N-propylanilino)acetic acid
CID 61009102
ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate
CID 62378358
ethyl 2-(4-methyl-2-nitro-N-propylanilino)acetate
CID 62006841
methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
CID 62911973
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490
ethyl 2-(5-chloro-2-nitro-N-propylanilino)acetate
CID 115472006
ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate
CID 83271526
methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate
CID 63677941
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
CID 62006269
2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid
CID 63672077
N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 114900637

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate?
The IUPAC name of ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate (CID 62007213) is ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate?
The canonical SMILES for ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate is CCCN(CC(=O)OCC)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate?
The InChIKey is RVSRJRZILKWZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-8-15(10-14(17)20-5-2)12-6-7-13(16(18)19)11(3)9-12/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate?
ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate has a molecular weight of 280.32 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate is sourced from PubChem (CID 62007213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).