3-[(1S)-1-(dimethylamino)ethyl]phenol

• ChemBase ID: 796792
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(cc(ccc1)[C@H](C)N(C)C)O
• Canonical SMILES: CN([C@H](c1cccc(c1)O)C)C
• InChI: InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1
• InChIKey: GQZXRLWUYONVCP-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S)-1-(dimethylamino)ethyl]phenol
• IUPAC Traditional name: 3-[(1S)-1-(dimethylamino)ethyl]phenol
• Synonyms: (S)-3-(1-(DiMethylaMino)ethyl)phenol

Database IDs

• CAS Number: 139306-10-8

CALCULATED PROPERTIES

• Acid pKa: 9.517927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0048144
• LogD (pH = 7.4): 0.6918067
• Log P: 1.6894848
• Molar Refractivity: 51.0004 cm^3
• Polarizability: 19.83812 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%