2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid

C13H20N2O2 — CID 133230852

IUPAC2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid
SMILESCc1cc(NC(C(=O)O)C(C)C)c(C)cc1N
InChIInChI=1S/C13H20N2O2/c1-7(2)12(13(16)17)15-11-6-8(3)10(14)5-9(11)4/h5-7,12,15H,14H2,1-4H3,(H,16,17)
InChIKeyQKCFMCGIJYNWIO-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.41
Rot. Bonds4

About 2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid

2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid (PubChem CID 133230852) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid
PubChem CID133230852
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid
SMILESCc1cc(NC(C(=O)O)C(C)C)c(C)cc1N
InChIInChI=1S/C13H20N2O2/c1-7(2)12(13(16)17)15-11-6-8(3)10(14)5-9(11)4/h5-7,12,15H,14H2,1-4H3,(H,16,17)
InChIKeyQKCFMCGIJYNWIO-UHFFFAOYSA-N
XLogP2.41
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid
CID 103267519
(2S)-2-(2,5-dimethylanilino)-3-methylbutanoic acid
CID 15383893
(2S)-3-methyl-2-[2-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 54398111
1-(4-amino-2,5-dimethylphenyl)-3-propan-2-ylurea
CID 103144772
3-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]anilino]butanoic acid
CID 82539311
(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965391
(2S)-2-(2,5-dichloroanilino)-3-methylbutanoic acid
CID 54336195
2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid
CID 114880109
N-(4-amino-2,5-dimethylphenyl)-4-propan-2-ylbenzamide
CID 103144350
4,6-dimethyl-3-N-pentan-3-ylbenzene-1,3-diamine
CID 104757851
2-(2-iodoanilino)-3-methylbutanoic acid
CID 103236993
2-(2-bromo-4-cyanoanilino)-3-methylbutanoic acid
CID 82796923

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid?
The IUPAC name of 2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid (CID 133230852) is 2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid?
The canonical SMILES for 2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid is Cc1cc(NC(C(=O)O)C(C)C)c(C)cc1N.
What is the InChIKey of 2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid?
The InChIKey is QKCFMCGIJYNWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-7(2)12(13(16)17)15-11-6-8(3)10(14)5-9(11)4/h5-7,12,15H,14H2,1-4H3,(H,16,17).
What are the key properties of 2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid?
2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,5-dimethylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 133230852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).