2-{[1-(3,4-dimethoxyphenyl)ethyl]amino}ethan-1-ol

• ChemBase ID: 16840
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: c1(cc(c(cc1)OC)OC)C(NCCO)C
• Canonical SMILES: OCCNC(c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C12H19NO3/c1-9(13-6-7-14)10-4-5-11(15-2)12(8-10)16-3/h4-5,8-9,13-14H,6-7H2,1-3H3
• InChIKey: UQCQYMRNXYGRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(3,4-dimethoxyphenyl)ethyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[1-(3,4-dimethoxyphenyl)ethyl]amino}ethanol
• Synonyms: 2-[1-(3,4-Dimethoxy-phenyl)-ethylamino]-ethanol

Database IDs

• MDL Number: MFCD02990394
• PubChem SID: 160980147
• PubChem CID: 3155798

CALCULATED PROPERTIES

• Acid pKa: 15.601157
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.117129
• LogD (pH = 7.4): -0.6817969
• Log P: 0.9427251
• Molar Refractivity: 62.9435 cm^3
• Polarizability: 24.871622 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false