2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid

C13H18N2O5 — CID 104825991

IUPAC2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
SMILESCN(Cc1cccc([N+](=O)[O-])c1C(=O)O)CC(C)(C)O
InChIInChI=1S/C13H18N2O5/c1-13(2,18)8-14(3)7-9-5-4-6-10(15(19)20)11(9)12(16)17/h4-6,18H,7-8H2,1-3H3,(H,16,17)
InChIKeyNITNPYIEJFPRLI-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.50
Rot. Bonds6

About 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid

2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid (PubChem CID 104825991) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
PubChem CID104825991
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
SMILESCN(Cc1cccc([N+](=O)[O-])c1C(=O)O)CC(C)(C)O
InChIInChI=1S/C13H18N2O5/c1-13(2,18)8-14(3)7-9-5-4-6-10(15(19)20)11(9)12(16)17/h4-6,18H,7-8H2,1-3H3,(H,16,17)
InChIKeyNITNPYIEJFPRLI-UHFFFAOYSA-N
XLogP1.50
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.50
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-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid
CID 113457484
2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825999
2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
CID 113457480
1-[(2-fluoro-6-nitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 56805798
2-[[methyl(4-methylpentan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104825942
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine
CID 107348267
1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 79389346
2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825873
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 106097396
2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104825944

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid (CID 104825991) is 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid is CN(Cc1cccc([N+](=O)[O-])c1C(=O)O)CC(C)(C)O.
What is the InChIKey of 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid?
The InChIKey is NITNPYIEJFPRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-13(2,18)8-14(3)7-9-5-4-6-10(15(19)20)11(9)12(16)17/h4-6,18H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid?
2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 104825991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).