1-(4-ethoxy-3-methoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 256564
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: c1c(ccc(c1OC)OCC)C(N)C.Cl
• Canonical SMILES: CCOc1ccc(cc1OC)C(N)C.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-4-14-10-6-5-9(8(2)12)7-11(10)13-3;/h5-8H,4,12H2,1-3H3;1H
• InChIKey: HIPCAHAXOHSGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686921
• PubChem SID: 164312474
• PubChem CID: 22669225

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4441476
• LogD (pH = 7.4): -0.6294975
• Log P: 1.5570548
• Molar Refractivity: 56.6252 cm^3
• Polarizability: 22.411835 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 1.59

Product Information

• Purity: 95%