2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid

C13H18N2O5 — CID 115932531

IUPAC2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid
SMILESCC(C)OCCN(C)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-9(2)20-8-7-14(3)12-10(13(16)17)5-4-6-11(12)15(18)19/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyJUHBKOMWPGRASC-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.15
Rot. Bonds7

About 2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid

2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid (PubChem CID 115932531) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid
PubChem CID115932531
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid
SMILESCC(C)OCCN(C)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-9(2)20-8-7-14(3)12-10(13(16)17)5-4-6-11(12)15(18)19/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyJUHBKOMWPGRASC-UHFFFAOYSA-N
XLogP2.15
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
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-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
CID 112576925
2-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803
2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825999
2-[methyl(2,2,2-trifluoroethyl)amino]-3-nitrobenzoic acid
CID 112576857
2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid
CID 104700070
3-nitro-2-[propan-2-yl(propyl)amino]benzoic acid
CID 112576825
2-(N-methylanilino)-3-nitrobenzoic acid
CID 115932076
2-[methyl(2-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 112576929
2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid
CID 112576860
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139
3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid
CID 112576968
2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid
CID 115932315

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid (CID 115932531) is 2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid is CC(C)OCCN(C)c1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid?
The InChIKey is JUHBKOMWPGRASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-9(2)20-8-7-14(3)12-10(13(16)17)5-4-6-11(12)15(18)19/h4-6,9H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid?
2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-propan-2-yloxyethyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 115932531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).