3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid

C14H20N2O4 — CID 82319265

IUPAC3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1N(CCC(=O)O)CC(C)C
InChIInChI=1S/C14H20N2O4/c1-10(2)9-15(7-6-14(17)18)13-8-12(16(19)20)5-4-11(13)3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyPESUVAUQKKWDFU-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.84
Rot. Bonds7

About 3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid

3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid (PubChem CID 82319265) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid
PubChem CID82319265
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1N(CCC(=O)O)CC(C)C
InChIInChI=1S/C14H20N2O4/c1-10(2)9-15(7-6-14(17)18)13-8-12(16(19)20)5-4-11(13)3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyPESUVAUQKKWDFU-UHFFFAOYSA-N
XLogP2.84
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.84
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'}

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Related Compounds

3-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
CID 82319419
3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid
CID 82319267
3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319242
2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid
CID 107424872
3-(N-(2-methoxyacetyl)-2-methyl-5-nitroanilino)propanoic acid
CID 82321768
N,N-dihydroxy-2-methyl-5-nitroaniline
CID 87329382
3-[3-methylbutyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82310195
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
CID 63064488
2-(N-butyl-2-methyl-5-nitroanilino)ethanol
CID 55091699
3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid
CID 81065260

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid?
The IUPAC name of 3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid (CID 82319265) is 3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid.
What is the SMILES notation for 3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid?
The canonical SMILES for 3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid is Cc1ccc([N+](=O)[O-])cc1N(CCC(=O)O)CC(C)C.
What is the InChIKey of 3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid?
The InChIKey is PESUVAUQKKWDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(2)9-15(7-6-14(17)18)13-8-12(16(19)20)5-4-11(13)3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid?
3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid is sourced from PubChem (CID 82319265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).