2-{[(2,5-dimethoxyphenyl)methyl]amino}ethan-1-ol

• ChemBase ID: 273220
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: c1(c(ccc(c1)OC)OC)CNCCO
• Canonical SMILES: COc1ccc(cc1CNCCO)OC
• InChI: InChI=1S/C11H17NO3/c1-14-10-3-4-11(15-2)9(7-10)8-12-5-6-13/h3-4,7,12-13H,5-6,8H2,1-2H3
• InChIKey: JVWUNGHEVLANLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,5-dimethoxyphenyl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(2,5-dimethoxyphenyl)methyl]amino}ethanol
• Synonyms: 2-{[(2,5-dimethoxyphenyl)methyl]amino}ethan-1-ol

Database IDs

• MDL Number: MFCD11175324
• PubChem SID: 164329130
• PubChem CID: 28832983

CALCULATED PROPERTIES

• Acid pKa: 15.601624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2249322
• LogD (pH = 7.4): -0.53055215
• Log P: 0.5261501
• Molar Refractivity: 58.5247 cm^3
• Polarizability: 23.03001 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.926

Product Information

• Purity: 95%