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

• ChemBase ID: 18054
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1c(ccc(c1OCC)OCC)C(N)C
• Canonical SMILES: CCOc1cc(ccc1OCC)C(N)C
• InChI: InChI=1S/C12H19NO2/c1-4-14-11-7-6-10(9(3)13)8-12(11)15-5-2/h6-9H,4-5,13H2,1-3H3
• InChIKey: OXUSXEBIIDKQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 105321-50-4
• MDL Number: MFCD03992482
• PubChem SID: 160981361
• PubChem CID: 2917743

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0872364
• LogD (pH = 7.4): -0.2714487
• Log P: 1.9138627
• Molar Refractivity: 61.3738 cm^3
• Polarizability: 24.255535 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.119

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%