2-amino-1-(4-tert-butylphenyl)ethan-1-ol

• ChemBase ID: 275866
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: C(c1ccc(cc1)C(O)CN)(C)(C)C
• Canonical SMILES: NCC(c1ccc(cc1)C(C)(C)C)O
• InChI: InChI=1S/C12H19NO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7,11,14H,8,13H2,1-3H3
• InChIKey: NVKUZDMGMJAVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-tert-butylphenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(4-tert-butylphenyl)ethanol
• Synonyms: 2-amino-1-(4-tert-butylphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09901423
• PubChem SID: 164331776
• PubChem CID: 15115804

CALCULATED PROPERTIES

• Acid pKa: 14.1484
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9241326
• LogD (pH = 7.4): 0.28462872
• Log P: 2.0137355
• Molar Refractivity: 59.1598 cm^3
• Polarizability: 23.462465 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.101

Product Information

• Purity: 95%