2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid

C14H20N2O4 — CID 84749136

IUPAC2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid
SMILESCCCCN(CC)C(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-3-5-10-15(4-2)13(14(17)18)11-8-6-7-9-12(11)16(19)20/h6-9,13H,3-5,10H2,1-2H3,(H,17,18)
InChIKeyFHEBXEUBLCTFTI-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.84
Rot. Bonds8

About 2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid

2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid (PubChem CID 84749136) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid
PubChem CID84749136
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid
SMILESCCCCN(CC)C(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-3-5-10-15(4-2)13(14(17)18)11-8-6-7-9-12(11)16(19)20/h6-9,13H,3-5,10H2,1-2H3,(H,17,18)
InChIKeyFHEBXEUBLCTFTI-UHFFFAOYSA-N
XLogP2.84
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(dimethylamino)-2-(2-nitrophenyl)acetic acid
CID 84749158
2-[butyl(ethyl)amino]-2-(2,3-dimethoxyphenyl)acetic acid
CID 84747604
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
2-[butyl(ethyl)amino]-2-(2-hydroxy-5-methylphenyl)acetic acid
CID 84748642
2-[butyl(ethyl)amino]-2-phenylacetamide
CID 82041318
2-(2-nitrophenyl)propanedioic acid
CID 18413218
2-[cyclohexyl(methyl)amino]-2-(2-nitrophenyl)acetic acid
CID 84749144
1-icosan-8-yl-2-nitrobenzene
CID 175494481
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
2-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803
2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid
CID 84748520

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid?
The IUPAC name of 2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid (CID 84749136) is 2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid.
What is the SMILES notation for 2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid?
The canonical SMILES for 2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid is CCCCN(CC)C(C(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid?
The InChIKey is FHEBXEUBLCTFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-5-10-15(4-2)13(14(17)18)11-8-6-7-9-12(11)16(19)20/h6-9,13H,3-5,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid?
2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid has a molecular weight of 280.32 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid is sourced from PubChem (CID 84749136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).