1-(3,5-dimethoxyphenyl)-2-[(propan-2-yl)amino]ethan-1-ol

• ChemBase ID: 44788
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: c1(cc(cc(c1)OC)OC)C(CNC(C)C)O
• Canonical SMILES: COc1cc(cc(c1)OC)C(CNC(C)C)O
• InChI: InChI=1S/C13H21NO3/c1-9(2)14-8-13(15)10-5-11(16-3)7-12(6-10)17-4/h5-7,9,13-15H,8H2,1-4H3
• InChIKey: AOFVOHIPSQYJEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethoxyphenyl)-2-[(propan-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 1-(3,5-dimethoxyphenyl)-2-(isopropylamino)ethanol
• Synonyms: 1-(3,5-Dimethoxyphenyl)-2-(isopropylamino)-1-ethanol; 1-(3,5-Dimethoxyphenyl)-2-(isopropylamino)ethan-1-ol

Database IDs

• CAS Number: 804428-42-0
• MDL Number: MFCD09865031
• PubChem SID: 162049551
• PubChem CID: 43811214

CALCULATED PROPERTIES

• Acid pKa: 14.004552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8147395
• LogD (pH = 7.4): -0.7256235
• Log P: 1.3593001
• Molar Refractivity: 67.3623 cm^3
• Polarizability: 26.70893 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%