3-[2-(dimethylamino)ethyl]phenol

• ChemBase ID: 797492
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(cc(ccc1)CCN(C)C)O
• Canonical SMILES: CN(CCc1cccc(c1)O)C
• InChI: InChI=1S/C10H15NO/c1-11(2)7-6-9-4-3-5-10(12)8-9/h3-5,8,12H,6-7H2,1-2H3
• InChIKey: DZZZXJVECUJDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]phenol
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]phenol
• Synonyms: 3-[(1S)-1-(Dimethylaminoethyl)]phenol

Database IDs

• CAS Number: 139306-10-8

CALCULATED PROPERTIES

• Acid pKa: 10.168678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3829933
• LogD (pH = 7.4): 0.1141771
• Log P: 1.5593637
• Molar Refractivity: 51.3366 cm^3
• Polarizability: 19.762062 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%