3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid

C15H22N2O4 — CID 79479954

IUPAC3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid
SMILESCCC(C)CN(CC)c1cc(C(=O)O)cc([N+](=O)[O-])c1C
InChIInChI=1S/C15H22N2O4/c1-5-10(3)9-16(6-2)13-7-12(15(18)19)8-14(11(13)4)17(20)21/h7-8,10H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyXGSKZUHPNDGCNL-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.47
Rot. Bonds7

About 3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid

3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid (PubChem CID 79479954) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid
PubChem CID79479954
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid
SMILESCCC(C)CN(CC)c1cc(C(=O)O)cc([N+](=O)[O-])c1C
InChIInChI=1S/C15H22N2O4/c1-5-10(3)9-16(6-2)13-7-12(15(18)19)8-14(11(13)4)17(20)21/h7-8,10H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyXGSKZUHPNDGCNL-UHFFFAOYSA-N
XLogP3.47
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.47
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 3-[ethyl(2-methylbutyl)amino]-4-methyl-5-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

3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
3-[5-hydroxypentyl(methyl)amino]-4-methyl-5-nitrobenzoic acid
CID 107200300
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
[2-[ethyl(2-methylbutyl)amino]-5-nitrophenyl]methanol
CID 79477661
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
4-methyl-3-nitro-5-pentylsulfanylbenzoic acid
CID 107747242
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid
CID 106345786
3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 113315920

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid?
The IUPAC name of 3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid (CID 79479954) is 3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid?
The canonical SMILES for 3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid is CCC(C)CN(CC)c1cc(C(=O)O)cc([N+](=O)[O-])c1C.
What is the InChIKey of 3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid?
The InChIKey is XGSKZUHPNDGCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-10(3)9-16(6-2)13-7-12(15(18)19)8-14(11(13)4)17(20)21/h7-8,10H,5-6,9H2,1-4H3,(H,18,19).
What are the key properties of 3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid?
3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 79479954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).