2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid

C13H19N3O4 — CID 115932328

IUPAC2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid
SMILESCN(C)C(C)(C)CNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-13(2,15(3)4)8-14-11-9(12(17)18)6-5-7-10(11)16(19)20/h5-7,14H,8H2,1-4H3,(H,17,18)
InChIKeyUKMYFUAJYMVMMU-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.05
Rot. Bonds6

About 2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid

2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid (PubChem CID 115932328) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid
PubChem CID115932328
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid
SMILESCN(C)C(C)(C)CNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-13(2,15(3)4)8-14-11-9(12(17)18)6-5-7-10(11)16(19)20/h5-7,14H,8H2,1-4H3,(H,17,18)
InChIKeyUKMYFUAJYMVMMU-UHFFFAOYSA-N
XLogP2.05
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.05
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-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 113333905
N-[2-(dimethylamino)-2-methylpropyl]-2-hydrazinyl-3-nitrobenzamide
CID 115937099
1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 55032974
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944
3-nitro-2-(octylamino)benzoic acid
CID 115932549
2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid
CID 115932386
2-[methyl(2-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 112576929
2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
CID 106287084
3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
CID 115932186
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid
CID 67803280

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid?
The IUPAC name of 2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid (CID 115932328) is 2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid is CN(C)C(C)(C)CNc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid?
The InChIKey is UKMYFUAJYMVMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2,15(3)4)8-14-11-9(12(17)18)6-5-7-10(11)16(19)20/h5-7,14H,8H2,1-4H3,(H,17,18).
What are the key properties of 2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid?
2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid is sourced from PubChem (CID 115932328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).