2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid

C13H19N3O5 — CID 115932386

IUPAC2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid
SMILESCOCCN(C)CCNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-15(8-9-21-2)7-6-14-12-10(13(17)18)4-3-5-11(12)16(19)20/h3-5,14H,6-9H2,1-2H3,(H,17,18)
InChIKeyCJCOTVCGHDSYCM-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.28
Rot. Bonds9

About 2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid

2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid (PubChem CID 115932386) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid
PubChem CID115932386
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid
SMILESCOCCN(C)CCNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-15(8-9-21-2)7-6-14-12-10(13(17)18)4-3-5-11(12)16(19)20/h3-5,14H,6-9H2,1-2H3,(H,17,18)
InChIKeyCJCOTVCGHDSYCM-UHFFFAOYSA-N
XLogP1.28
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N'-(2-methoxyethyl)-N'-methyl-N-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 63076409
N-ethyl-2-[[2-methoxyethyl(methyl)amino]methyl]-6-nitroaniline
CID 107351162
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
3-nitro-2-(octylamino)benzoic acid
CID 115932549
2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid
CID 115932328
2-[2-(2-amino-2-oxoethoxy)ethylamino]-3-nitrobenzoic acid
CID 106237946
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate
CID 127266744
2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 115932473
N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-2-nitrophenyl)ethane-1,2-diamine
CID 55126771
3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
CID 115932186
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72685712

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid?
The IUPAC name of 2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid (CID 115932386) is 2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid is COCCN(C)CCNc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid?
The InChIKey is CJCOTVCGHDSYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-15(8-9-21-2)7-6-14-12-10(13(17)18)4-3-5-11(12)16(19)20/h3-5,14H,6-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid?
2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid is sourced from PubChem (CID 115932386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).