2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid

C12H17N3O4 — CID 55097837

IUPAC2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid
SMILESCCN(C)CCNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H17N3O4/c1-3-14(2)7-6-13-11-5-4-9(15(18)19)8-10(11)12(16)17/h4-5,8,13H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyGCJQVIJXBLKMIM-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.66
Rot. Bonds7

About 2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid

2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid (PubChem CID 55097837) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid
PubChem CID55097837
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid
SMILESCCN(C)CCNc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H17N3O4/c1-3-14(2)7-6-13-11-5-4-9(15(18)19)8-10(11)12(16)17/h4-5,8,13H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyGCJQVIJXBLKMIM-UHFFFAOYSA-N
XLogP1.66
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.66
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

N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 62640169
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 43214510
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid
CID 113487682
5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 106003878
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
N-methyl-5-nitro-N-propan-2-yl-2-(propylamino)benzamide
CID 62166351
4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
CID 114907266
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid?
The IUPAC name of 2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid (CID 55097837) is 2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid is CCN(C)CCNc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid?
The InChIKey is GCJQVIJXBLKMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-14(2)7-6-13-11-5-4-9(15(18)19)8-10(11)12(16)17/h4-5,8,13H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid?
2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid has a molecular weight of 267.29 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 55097837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).