(3S)-3-amino-3-(4-methylphenyl)propan-1-ol

• ChemBase ID: 800269
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: C(C[C@@H](c1ccc(cc1)C)N)O
• Canonical SMILES: OCC[C@@H](c1ccc(cc1)C)N
• InChI: InChI=1S/C10H15NO/c1-8-2-4-9(5-3-8)10(11)6-7-12/h2-5,10,12H,6-7,11H2,1H3/t10-/m0/s1
• InChIKey: DLRHJVGOQVPPGF-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(4-methylphenyl)propan-1-ol
• IUPAC Traditional name: (3S)-3-amino-3-(4-methylphenyl)propan-1-ol
• Synonyms: (S)-3-Amino-3-p-tolyl-propan-1-ol

CALCULATED PROPERTIES

• Acid pKa: 15.912958
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9396889
• LogD (pH = 7.4): -0.954302
• Log P: 1.0420605
• Molar Refractivity: 50.4005 cm^3
• Polarizability: 19.774868 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%