2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid

C14H20N2O4 — CID 65266332

IUPAC2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid
SMILESCc1cc(NC(C)(C)C(C)(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-9-8-10(6-7-11(9)16(19)20)15-14(4,5)13(2,3)12(17)18/h6-8,15H,1-5H3,(H,17,18)
InChIKeyDIYIWMAXLZOZMA-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.20
Rot. Bonds5

About 2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid

2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid (PubChem CID 65266332) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid
PubChem CID65266332
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid
SMILESCc1cc(NC(C)(C)C(C)(C)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-9-8-10(6-7-11(9)16(19)20)15-14(4,5)13(2,3)12(17)18/h6-8,15H,1-5H3,(H,17,18)
InChIKeyDIYIWMAXLZOZMA-UHFFFAOYSA-N
XLogP3.20
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.20
H-Bond Donors ≤ 52
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

2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid
CID 65266182
2,2-dimethyl-3-(3-methyl-4-nitroanilino)-3-oxopropanoic acid
CID 82821763
3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol
CID 115886083
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid
CID 55131899
2-(tert-butylamino)-N-(3-methyl-4-nitrophenyl)acetamide
CID 79257620
4,4-dimethyl-2-[(3-methyl-4-nitroanilino)methyl]pentanoic acid
CID 107475161
(2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide
CID 95904358
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
1-tert-butyl-1-methyl-2-(3-methyl-4-nitrophenyl)hydrazine
CID 57325002
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid
CID 106190056

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid (CID 65266332) is 2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid is Cc1cc(NC(C)(C)C(C)(C)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid?
The InChIKey is DIYIWMAXLZOZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-9-8-10(6-7-11(9)16(19)20)15-14(4,5)13(2,3)12(17)18/h6-8,15H,1-5H3,(H,17,18).
What are the key properties of 2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid?
2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid has a molecular weight of 280.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid is sourced from PubChem (CID 65266332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).