2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid

C14H20N2O5 — CID 103269096

IUPAC2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid
SMILESCCOC(C)(C)CNCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C14H20N2O5/c1-4-21-14(2,3)9-15-8-10-6-5-7-11(16(19)20)12(10)13(17)18/h5-7,15H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyKJCMKHPPBQURSJ-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.20
Rot. Bonds8

About 2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid

2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid (PubChem CID 103269096) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid
PubChem CID103269096
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid
SMILESCCOC(C)(C)CNCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C14H20N2O5/c1-4-21-14(2,3)9-15-8-10-6-5-7-11(16(19)20)12(10)13(17)18/h5-7,15H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyKJCMKHPPBQURSJ-UHFFFAOYSA-N
XLogP2.20
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.20
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-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103253091
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-[[(4-amino-2-methyl-4-oxobutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 106097396
2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
CID 103244330
2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
CID 103240256
2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid
CID 103244775
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid
CID 103262437
2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid
CID 103243333
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid
CID 103247330

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid (CID 103269096) is 2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid is CCOC(C)(C)CNCc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid?
The InChIKey is KJCMKHPPBQURSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-4-21-14(2,3)9-15-8-10-6-5-7-11(16(19)20)12(10)13(17)18/h5-7,15H,4,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid?
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103269096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).