4-[ethyl(propyl)amino]-3-nitrobenzoic acid

C12H16N2O4 — CID 43268917

IUPAC4-[ethyl(propyl)amino]-3-nitrobenzoic acid
SMILESCCCN(CC)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-7-13(4-2)10-6-5-9(12(15)16)8-11(10)14(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyAWJILPIFCCYWLQ-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.53
Rot. Bonds6

About 4-[ethyl(propyl)amino]-3-nitrobenzoic acid

4-[ethyl(propyl)amino]-3-nitrobenzoic acid (PubChem CID 43268917) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[ethyl(propyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[ethyl(propyl)amino]-3-nitrobenzoic acid
PubChem CID43268917
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-[ethyl(propyl)amino]-3-nitrobenzoic acid
SMILESCCCN(CC)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-7-13(4-2)10-6-5-9(12(15)16)8-11(10)14(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyAWJILPIFCCYWLQ-UHFFFAOYSA-N
XLogP2.53
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[ethyl(propyl)amino]-3-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
CID 61011033
methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate
CID 62006321
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid
CID 103339112
4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid
CID 112660417
4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid
CID 61451352
1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
CID 61446424
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889
N-ethyl-5-fluoro-2-nitro-N-propylaniline
CID 142511621

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(propyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[ethyl(propyl)amino]-3-nitrobenzoic acid (CID 43268917) is 4-[ethyl(propyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[ethyl(propyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[ethyl(propyl)amino]-3-nitrobenzoic acid is CCCN(CC)c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[ethyl(propyl)amino]-3-nitrobenzoic acid?
The InChIKey is AWJILPIFCCYWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-7-13(4-2)10-6-5-9(12(15)16)8-11(10)14(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 4-[ethyl(propyl)amino]-3-nitrobenzoic acid?
4-[ethyl(propyl)amino]-3-nitrobenzoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(propyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 43268917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).