4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid

C13H18N2O5 — CID 63671742

IUPAC4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
SMILESCCOc1cc(N(C)CCCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-3-20-12-9-10(6-7-11(12)15(18)19)14(2)8-4-5-13(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyOBAKRRILOJDMPZ-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.29
Rot. Bonds8

About 4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid

4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid (PubChem CID 63671742) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid.

Molecular Properties

Compound Name4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
PubChem CID63671742
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
SMILESCCOc1cc(N(C)CCCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-3-20-12-9-10(6-7-11(12)15(18)19)14(2)8-4-5-13(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyOBAKRRILOJDMPZ-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

N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 113285812
4-(N,3-dimethyl-4-nitroanilino)butanoic acid
CID 43436076
4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid
CID 115218534
2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid
CID 63672077
2-(3-ethoxy-N-ethyl-4-nitroanilino)acetic acid
CID 63671907
1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine
CID 115318081
2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid
CID 63671403
2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide
CID 133424491
2-(3-ethoxy-4-nitro-N-propylanilino)ethanol
CID 63676653
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate
CID 63677941
4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid?
The IUPAC name of 4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid (CID 63671742) is 4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid.
What is the SMILES notation for 4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid?
The canonical SMILES for 4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid is CCOc1cc(N(C)CCCC(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid?
The InChIKey is OBAKRRILOJDMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-20-12-9-10(6-7-11(12)15(18)19)14(2)8-4-5-13(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid?
4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic 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 4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid is sourced from PubChem (CID 63671742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).