3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid

C13H19N3O4 — CID 115542381

IUPAC3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid
SMILESCN(C)CCCCNc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-15(2)9-4-3-8-14-11-7-5-6-10(13(17)18)12(11)16(19)20/h5-7,14H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyGDQKPSXEQGESPQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.05
Rot. Bonds8

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

3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid (PubChem CID 115542381) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid
PubChem CID115542381
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid
SMILESCN(C)CCCCNc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-15(2)9-4-3-8-14-11-7-5-6-10(13(17)18)12(11)16(19)20/h5-7,14H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyGDQKPSXEQGESPQ-UHFFFAOYSA-N
XLogP2.05
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
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-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80778166
3-(2-butoxyethylamino)-2-nitrobenzoic acid
CID 115542375
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139
2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115542190
3-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693
1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine
CID 80796438
2-nitro-N-pentyl-3-(propylamino)benzamide
CID 115548094
N-(3-hydrazinyl-2-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 80899786
3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid
CID 115542477
3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid
CID 115542191
3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid
CID 106287193
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid
CID 114154296

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid?
The IUPAC name of 3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid (CID 115542381) is 3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid?
The canonical SMILES for 3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid is CN(C)CCCCNc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid?
The InChIKey is GDQKPSXEQGESPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-15(2)9-4-3-8-14-11-7-5-6-10(13(17)18)12(11)16(19)20/h5-7,14H,3-4,8-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid?
3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 115542381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).