2-(3,4-diethoxyphenyl)ethan-1-amine

• ChemBase ID: 23904
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(ccc(c1)CCN)OCC)OCC
• Canonical SMILES: NCCc1ccc(c(c1)OCC)OCC
• InChI: InChI=1S/C12H19NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7-8,13H2,1-2H3
• InChIKey: YOUNXJAJHCCMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-diethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3,4-diethoxyphenyl)ethanamine
• Synonyms: 2-(3,4-Diethoxy-phenyl)-ethylamine

Database IDs

• CAS Number: 61381-04-2
• MDL Number: MFCD00236009
• PubChem SID: 160987211
• PubChem CID: 840694

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2240822
• LogD (pH = 7.4): -0.52129215
• Log P: 1.7859489
• Molar Refractivity: 61.71 cm^3
• Polarizability: 24.180353 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 119°C
• Hydrophobicity(logP): 2.149

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%