{2-amino-6-[2-(dipropylamino)ethyl]phenyl}methanol

• ChemBase ID: 165499
• Molecular Formular: C15H26N2O
• Molecular Mass: 250.37974
• Monoisotopic Mass: 250.20451346
• SMILES: c1cc(c(c(c1)N)CO)CCN(CCC)CCC
• Canonical SMILES: CCCN(CCc1cccc(c1CO)N)CCC
• InChI: InChI=1S/C15H26N2O/c1-3-9-17(10-4-2)11-8-13-6-5-7-15(16)14(13)12-18/h5-7,18H,3-4,8-12,16H2,1-2H3
• InChIKey: ABJQCOIVVOLEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-amino-6-[2-(dipropylamino)ethyl]phenyl}methanol
• IUPAC Traditional name: {2-amino-6-[2-(dipropylamino)ethyl]phenyl}methanol
• Synonyms: 2-Amino-6-(2-dipropylaminoethyl)phenyl)methanol; Decarbonyl Ropinirole

Database IDs

• PubChem SID: 162259632
• PubChem CID: 71315234

CALCULATED PROPERTIES

• Acid pKa: 14.985636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1193502
• LogD (pH = 7.4): -0.45775965
• Log P: 2.3656888
• Molar Refractivity: 79.4172 cm^3
• Polarizability: 30.1254 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D213500

Ropinirole (R641000) impurity. A degradation product of Ropinirole formed due to the reactivity of an active methylene group in the drug.

REFERENCES

• Bakshi, M., et al.: J. Pharm. Biomed. Anal., 28, 1011 (2002)