2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid

C14H21N3O4 — CID 103189292

IUPAC2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid
SMILESCCN(c1ccc([N+](=O)[O-])cc1C(=O)O)C(C)CN(C)C
InChIInChI=1S/C14H21N3O4/c1-5-16(10(2)9-15(3)4)13-7-6-11(17(20)21)8-12(13)14(18)19/h6-8,10H,5,9H2,1-4H3,(H,18,19)
InChIKeyRARNYRFRIQBKOO-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.07
Rot. Bonds7

About 2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid

2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid (PubChem CID 103189292) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid
PubChem CID103189292
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid
SMILESCCN(c1ccc([N+](=O)[O-])cc1C(=O)O)C(C)CN(C)C
InChIInChI=1S/C14H21N3O4/c1-5-16(10(2)9-15(3)4)13-7-6-11(17(20)21)8-12(13)14(18)19/h6-8,10H,5,9H2,1-4H3,(H,18,19)
InChIKeyRARNYRFRIQBKOO-UHFFFAOYSA-N
XLogP2.07
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.07
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

2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 82951285
2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
[2-[butan-2-yl(ethyl)amino]-5-nitrophenyl]methanol
CID 43274743
5-nitro-2-(N-propylanilino)benzoic acid
CID 54352931
2-(diethylaminomethyl)-5-nitrobenzoic acid
CID 165390204
2-(dimethylamino)-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 47163635
2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid
CID 174453644
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-5-nitrobenzoic acid
CID 43396367
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591
2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
CID 62637932

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid?
The IUPAC name of 2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid (CID 103189292) is 2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid is CCN(c1ccc([N+](=O)[O-])cc1C(=O)O)C(C)CN(C)C.
What is the InChIKey of 2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid?
The InChIKey is RARNYRFRIQBKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-5-16(10(2)9-15(3)4)13-7-6-11(17(20)21)8-12(13)14(18)19/h6-8,10H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid?
2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)propan-2-yl-ethylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 103189292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).