2-amino-2-(2-methylphenyl)ethan-1-ol

• ChemBase ID: 285829
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(c(C)cccc1)C(N)CO
• Canonical SMILES: OCC(c1ccccc1C)N
• InChI: InChI=1S/C9H13NO/c1-7-4-2-3-5-8(7)9(10)6-11/h2-5,9,11H,6,10H2,1H3
• InChIKey: WBOFHSAPFDGCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2-methylphenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-2-(2-methylphenyl)ethanol
• Synonyms: 2-amino-2-(2-methylphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD11213642
• PubChem SID: 180671360
• PubChem CID: 18690212

CALCULATED PROPERTIES

• Acid pKa: 15.045325
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9580251
• LogD (pH = 7.4): -0.75781935
• Log P: 0.9821007
• Molar Refractivity: 45.5351 cm^3
• Polarizability: 17.92902 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.642

Product Information

• Purity: 95%