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

• ChemBase ID: 256566
• Molecular Formular: C12H20ClNO2
• Molecular Mass: 245.7457
• Monoisotopic Mass: 245.11825657
• SMILES: c1c(ccc(c1OCC)OCC)C(N)C.Cl
• Canonical SMILES: CCOc1cc(ccc1OCC)C(N)C.Cl
• InChI: InChI=1S/C12H19NO2.ClH/c1-4-14-11-7-6-10(9(3)13)8-12(11)15-5-2;/h6-9H,4-5,13H2,1-3H3;1H
• InChIKey: HFADWGBSSMBOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-diethoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3,4-diethoxyphenyl)ethanamine hydrochloride
• Synonyms: 1-(3,4-diethoxyphenyl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD05983789
• PubChem SID: 164312476
• PubChem CID: 2917742

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

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.119

Product Information

• Purity: 95%