3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid

C14H22N2O2 — CID 115241453

IUPAC3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid
SMILESCc1cc(C)c(C)c(NCC(N)CC(=O)O)c1C
InChIInChI=1S/C14H22N2O2/c1-8-5-9(2)11(4)14(10(8)3)16-7-12(15)6-13(17)18/h5,12,16H,6-7,15H2,1-4H3,(H,17,18)
InChIKeyZQOBYCGRIFGICM-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.13
Rot. Bonds5

About 3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid

3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid (PubChem CID 115241453) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid
PubChem CID115241453
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid
SMILESCc1cc(C)c(C)c(NCC(N)CC(=O)O)c1C
InChIInChI=1S/C14H22N2O2/c1-8-5-9(2)11(4)14(10(8)3)16-7-12(15)6-13(17)18/h5,12,16H,6-7,15H2,1-4H3,(H,17,18)
InChIKeyZQOBYCGRIFGICM-UHFFFAOYSA-N
XLogP2.13
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid
CID 115219701
3-amino-4-(4-methoxy-2,3,5-trimethylanilino)butanoic acid
CID 115241472
2-[(2,3,5,6-tetramethylanilino)methyl]butanoic acid
CID 115249694
3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid
CID 115241480
(2,3,5,6-tetramethylphenyl)carbamic acid
CID 115170617
3-(2,3,5,6-tetramethylanilino)propane-1,2-diol
CID 115121873
3-amino-4-[(4-methoxy-3,5-dimethylphenyl)methylamino]butanoic acid
CID 115241716
3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid
CID 115241707
3-amino-4-(2,4-difluoroanilino)butanoic acid
CID 115241465
3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid
CID 82322789
2-amino-N-(2,3,5,6-tetramethylphenyl)acetamide
CID 82492252
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid?
The IUPAC name of 3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid (CID 115241453) is 3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid.
What is the SMILES notation for 3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid?
The canonical SMILES for 3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid is Cc1cc(C)c(C)c(NCC(N)CC(=O)O)c1C.
What is the InChIKey of 3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid?
The InChIKey is ZQOBYCGRIFGICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-8-5-9(2)11(4)14(10(8)3)16-7-12(15)6-13(17)18/h5,12,16H,6-7,15H2,1-4H3,(H,17,18).
What are the key properties of 3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid?
3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid is sourced from PubChem (CID 115241453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).