2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid

C12H17N3O4 — CID 84748520

IUPAC2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid
SMILESCN(C)CCNC(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-14(2)8-7-13-11(12(16)17)9-5-3-4-6-10(9)15(18)19/h3-6,11,13H,7-8H2,1-2H3,(H,16,17)
InChIKeyIGISBPIQUHBPFK-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.87
Rot. Bonds7

About 2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid

2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid (PubChem CID 84748520) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid
PubChem CID84748520
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid
SMILESCN(C)CCNC(C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-14(2)8-7-13-11(12(16)17)9-5-3-4-6-10(9)15(18)19/h3-6,11,13H,7-8H2,1-2H3,(H,16,17)
InChIKeyIGISBPIQUHBPFK-UHFFFAOYSA-N
XLogP0.87
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
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

2-(dimethylamino)-2-(2-nitrophenyl)acetic acid
CID 84749158
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
2-[2-(dimethylamino)ethylamino]-2-(2,4-dimethylphenyl)acetic acid
CID 54895272
2-(2-nitrophenyl)propanedioic acid
CID 18413218
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
2-[2-(dimethylamino)ethylamino]-2-(2-hydroxyphenyl)acetamide
CID 116684905
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 14432
2-[methyl-[1-(2-nitrophenyl)ethyl]amino]ethanol
CID 71348331
N-ethyl-N-methyl-2-[1-(2-nitrophenyl)ethylamino]acetamide
CID 103916425
2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid
CID 84749136

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid (CID 84748520) is 2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid is CN(C)CCNC(C(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid?
The InChIKey is IGISBPIQUHBPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-14(2)8-7-13-11(12(16)17)9-5-3-4-6-10(9)15(18)19/h3-6,11,13H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid?
2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid has a molecular weight of 267.28 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-2-(2-nitrophenyl)acetic acid is sourced from PubChem (CID 84748520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).