3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid

C12H17N3O4 — CID 82784235

IUPAC3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
SMILESCN(C)CCN(C)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-13(2)6-7-14(3)11-8-9(12(16)17)4-5-10(11)15(18)19/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyLJLZQDMKDGPBBG-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.29
Rot. Bonds6

About 3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid

3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid (PubChem CID 82784235) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
PubChem CID82784235
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
SMILESCN(C)CCN(C)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-13(2)6-7-14(3)11-8-9(12(16)17)4-5-10(11)15(18)19/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyLJLZQDMKDGPBBG-UHFFFAOYSA-N
XLogP1.29
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.29
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

3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 112660333
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
CID 82784437
3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946
N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine
CID 90383171
4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid
CID 63695246
3-[methyl(thiophen-3-ylmethyl)amino]-4-nitrobenzoic acid
CID 82783947
3-(N-methylanilino)-4-nitrobenzoic acid
CID 82784151
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297
3-(N-ethylanilino)-4-nitrobenzoic acid
CID 82769870
3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid
CID 82769152
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 82783889

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid?
The IUPAC name of 3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid (CID 82784235) is 3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid is CN(C)CCN(C)c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid?
The InChIKey is LJLZQDMKDGPBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-13(2)6-7-14(3)11-8-9(12(16)17)4-5-10(11)15(18)19/h4-5,8H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid?
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid has a molecular weight of 267.29 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid is sourced from PubChem (CID 82784235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).