(4-ethoxy-3-methoxyphenyl)methanamine hydrochloride

• ChemBase ID: 258322
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: c1(c(ccc(c1)CN)OCC)OC.Cl
• Canonical SMILES: CCOc1ccc(cc1OC)CN.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c1-3-13-9-5-4-8(7-11)6-10(9)12-2;/h4-6H,3,7,11H2,1-2H3;1H
• InChIKey: AROJCEVTSSMEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxy-3-methoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-ethoxy-3-methoxyphenyl)methanamine hydrochloride
• Synonyms: 1-(4-ethoxy-3-methoxyphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD11802747
• PubChem SID: 164314232
• PubChem CID: 42937392

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8398461
• LogD (pH = 7.4): -0.8445329
• Log P: 1.1404797
• Molar Refractivity: 52.2064 cm^3
• Polarizability: 20.568935 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 1.281

Product Information

• Purity: 95%