3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid

C12H18N2O3 — CID 104643991

IUPAC3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid
SMILESCN(C)c1ccc(NCC(C)(O)C(=O)O)cc1
InChIInChI=1S/C12H18N2O3/c1-12(17,11(15)16)8-13-9-4-6-10(7-5-9)14(2)3/h4-7,13,17H,8H2,1-3H3,(H,15,16)
InChIKeyWEXHLZGOUNGDAB-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.00
Rot. Bonds5

About 3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid

3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 104643991) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid
PubChem CID104643991
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid
SMILESCN(C)c1ccc(NCC(C)(O)C(=O)O)cc1
InChIInChI=1S/C12H18N2O3/c1-12(17,11(15)16)8-13-9-4-6-10(7-5-9)14(2)3/h4-7,13,17H,8H2,1-3H3,(H,15,16)
InChIKeyWEXHLZGOUNGDAB-UHFFFAOYSA-N
XLogP1.00
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)anilino]acetic acid
CID 28744032
2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid
CID 104643663
2-[4-(dimethylamino)anilino]-2-methylpropanoic acid
CID 82127908
2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid
CID 104643867
2-[4-(dimethylamino)anilino]-N-(3-methylbutan-2-yl)acetamide
CID 60685378
1-[4-(dimethylamino)phenyl]-3-(2-hydroxy-2-phenylpropyl)urea
CID 111335559
tert-butyl 2-[4-(dimethylamino)anilino]acetate
CID 19001978
(E)-4-[4-(dimethylamino)anilino]but-2-enoic acid
CID 103239361
2-hydroxy-2-methyl-3-(4-morpholin-4-ylanilino)propanoic acid
CID 104644459
methyl 4-[4-(dimethylamino)anilino]butanoate
CID 43617051
3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643683
4-[4-(dimethylamino)anilino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43616937

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid (CID 104643991) is 3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid is CN(C)c1ccc(NCC(C)(O)C(=O)O)cc1.
What is the InChIKey of 3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is WEXHLZGOUNGDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(17,11(15)16)8-13-9-4-6-10(7-5-9)14(2)3/h4-7,13,17H,8H2,1-3H3,(H,15,16).
What are the key properties of 3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid?
3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 104643991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).