3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid

C13H19N3O5 — CID 106148823

IUPAC3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid
SMILESCN(C)CC(C)(O)CNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-13(19,8-15(2)3)7-14-10-6-9(12(17)18)4-5-11(10)16(20)21/h4-6,14,19H,7-8H2,1-3H3,(H,17,18)
InChIKeyDHRXRGUAXRWHTF-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.02
Rot. Bonds7

About 3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid

3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid (PubChem CID 106148823) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid
PubChem CID106148823
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid
SMILESCN(C)CC(C)(O)CNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-13(19,8-15(2)3)7-14-10-6-9(12(17)18)4-5-11(10)16(20)21/h4-6,14,19H,7-8H2,1-3H3,(H,17,18)
InChIKeyDHRXRGUAXRWHTF-UHFFFAOYSA-N
XLogP1.02
TPSA115.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-(dimethylamino)-2-methyl-3-(5-methyl-2-nitroanilino)propan-2-ol
CID 103837715
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 79379535
1-(dimethylamino)-3-(2-iodo-4-nitroanilino)-2-methylpropan-2-ol
CID 106145416
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
3-[3-[benzyl(methyl)amino]propylamino]-4-nitrobenzoic acid
CID 113342332
4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 82769553
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide
CID 103839887
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid (CID 106148823) is 3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid is CN(C)CC(C)(O)CNc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid?
The InChIKey is DHRXRGUAXRWHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-13(19,8-15(2)3)7-14-10-6-9(12(17)18)4-5-11(10)16(20)21/h4-6,14,19H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid?
3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid is sourced from PubChem (CID 106148823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).