2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid

C13H18N2O5 — CID 103253091

IUPAC2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
SMILESCCC(C)(CO)NCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H18N2O5/c1-3-13(2,8-16)14-7-9-5-4-6-10(15(19)20)11(9)12(17)18/h4-6,14,16H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyXPAFNQFGDKKWCG-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.54
Rot. Bonds7

About 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid

2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid (PubChem CID 103253091) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
PubChem CID103253091
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
SMILESCCC(C)(CO)NCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H18N2O5/c1-3-13(2,8-16)14-7-9-5-4-6-10(15(19)20)11(9)12(17)18/h4-6,14,16H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyXPAFNQFGDKKWCG-UHFFFAOYSA-N
XLogP1.54
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.54
H-Bond Donors ≤ 53
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'}

Analyze 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 106097396
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid
CID 103269096
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
CID 104825991
2-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]-6-nitrobenzoic acid
CID 103249236
2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
CID 103240256
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid
CID 103268098

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid (CID 103253091) is 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid is CCC(C)(CO)NCc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The InChIKey is XPAFNQFGDKKWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-13(2,8-16)14-7-9-5-4-6-10(15(19)20)11(9)12(17)18/h4-6,14,16H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid?
2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103253091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).