4-(4-aminophenyl)-2-methylbut-3-yn-2-ol

• ChemBase ID: 18203
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C(#Cc1ccc(N)cc1)C(O)(C)C
• Canonical SMILES: CC(C#Cc1ccc(cc1)N)(O)C
• InChI: InChI=1S/C11H13NO/c1-11(2,13)8-7-9-3-5-10(12)6-4-9/h3-6,13H,12H2,1-2H3
• InChIKey: RJEBGIGOMGXQQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenyl)-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-(4-aminophenyl)-2-methylbut-3-yn-2-ol
• Synonyms: 4-(4-Amino-phenyl)-2-methyl-but-3-yn-2-ol

Database IDs

• MDL Number: MFCD00168838
• PubChem SID: 160981510
• PubChem CID: 901410

CALCULATED PROPERTIES

• Acid pKa: 13.727806
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5278943
• LogD (pH = 7.4): 1.547707
• Log P: 1.5479658
• Molar Refractivity: 52.2632 cm^3
• Polarizability: 20.191927 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false