3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid

C12H16N2O5 — CID 82784437

IUPAC3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
SMILESCOCCCN(C)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-13(6-3-7-19-2)11-8-9(12(15)16)4-5-10(11)14(17)18/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyGBDGXXAYOFKAHX-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.77
Rot. Bonds7

About 3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid

3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid (PubChem CID 82784437) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
PubChem CID82784437
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
SMILESCOCCCN(C)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-13(6-3-7-19-2)11-8-9(12(15)16)4-5-10(11)14(17)18/h4-5,8H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyGBDGXXAYOFKAHX-UHFFFAOYSA-N
XLogP1.77
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 112660333
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid
CID 82784726
4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid
CID 151745509
3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946
3-(N-methylanilino)-4-nitrobenzoic acid
CID 82784151
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid
CID 82783947
3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid
CID 82769152

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid (CID 82784437) is 3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid is COCCCN(C)c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid?
The InChIKey is GBDGXXAYOFKAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-13(6-3-7-19-2)11-8-9(12(15)16)4-5-10(11)14(17)18/h4-5,8H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid?
3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid has a molecular weight of 268.27 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 82784437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).