4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid

C12H17N3O4 — CID 113419658

IUPAC4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid
SMILESCNCCCN(C)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-13-6-3-7-14(2)9-4-5-10(12(16)17)11(8-9)15(18)19/h4-5,8,13H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyLJVLJXLJUDKNSL-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.34
Rot. Bonds7

About 4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid

4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid (PubChem CID 113419658) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid
PubChem CID113419658
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid
SMILESCNCCCN(C)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-13-6-3-7-14(2)9-4-5-10(12(16)17)11(8-9)15(18)19/h4-5,8,13H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyLJVLJXLJUDKNSL-UHFFFAOYSA-N
XLogP1.34
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.34
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

1-[4-[methyl(pentyl)amino]-2-nitrophenyl]ethanone
CID 104529539
4-[cyclopropylmethyl(methyl)amino]-2-nitrobenzoic acid
CID 113419627
1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104529655
4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534
1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone
CID 104613009
4-(N,3-dimethyl-4-nitroanilino)butanoic acid
CID 43436076
5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
CID 114949869
2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid
CID 114089880
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-nitrobenzoic acid
CID 176835886
4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid
CID 113419617
1-N,4-N-dimethyl-4-N-[3-[3-[4-[3-[3-[N-methyl-4-(methylamino)-3-nitroanilino]propyl]imidazolidin-1-yl]butyl]imidazolidin-1-yl]propyl]-2-nitrobenzene-1,4-diamine
CID 59915692

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid?
The IUPAC name of 4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid (CID 113419658) is 4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid?
The canonical SMILES for 4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid is CNCCCN(C)c1ccc(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid?
The InChIKey is LJVLJXLJUDKNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-13-6-3-7-14(2)9-4-5-10(12(16)17)11(8-9)15(18)19/h4-5,8,13H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid?
4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid has a molecular weight of 267.29 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid is sourced from PubChem (CID 113419658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).