2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid

C13H18N2O5 — CID 63672077

IUPAC2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C13H18N2O5/c1-3-7-14(9-13(16)17)10-5-6-11(15(18)19)12(8-10)20-4-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyDPBCIKIDZNOQQF-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.29
Rot. Bonds8

About 2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid

2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid (PubChem CID 63672077) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid
PubChem CID63672077
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C13H18N2O5/c1-3-7-14(9-13(16)17)10-5-6-11(15(18)19)12(8-10)20-4-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyDPBCIKIDZNOQQF-UHFFFAOYSA-N
XLogP2.29
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
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-ethoxy-N-ethyl-4-nitroanilino)acetic acid
CID 63671907
methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate
CID 63677941
2-(3-ethoxy-4-nitro-N-propylanilino)ethanol
CID 63676653
2-(3-methyl-4-nitro-N-propylanilino)acetic acid
CID 61009102
2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid
CID 63671403
4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742
N'-(3-ethoxy-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900597
2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83001917
ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
CID 62007213
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490
N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 113285812
methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
CID 62911973

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid?
The IUPAC name of 2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid (CID 63672077) is 2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid.
What is the SMILES notation for 2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid?
The canonical SMILES for 2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid is CCCN(CC(=O)O)c1ccc([N+](=O)[O-])c(OCC)c1.
What is the InChIKey of 2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid?
The InChIKey is DPBCIKIDZNOQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-7-14(9-13(16)17)10-5-6-11(15(18)19)12(8-10)20-4-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid?
2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid has a molecular weight of 282.30 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid is sourced from PubChem (CID 63672077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).