[2-(3,4-dimethoxyphenyl)ethyl](furan-2-ylmethyl)amine hydrochloride

• ChemBase ID: 14083
• Molecular Formular: C15H20ClNO3
• Molecular Mass: 297.7772
• Monoisotopic Mass: 297.11317119
• SMILES: c1(cc(c(cc1)OC)OC)CCNCc1occc1.Cl
• Canonical SMILES: COc1cc(CCNCc2ccco2)ccc1OC.Cl
• InChI: InChI=1S/C15H19NO3.ClH/c1-17-14-6-5-12(10-15(14)18-2)7-8-16-11-13-4-3-9-19-13;/h3-6,9-10,16H,7-8,11H2,1-2H3;1H
• InChIKey: MNQSPKHGJGCYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dimethoxyphenyl)ethyl](furan-2-ylmethyl)amine hydrochloride
• IUPAC Traditional name: [2-(3,4-dimethoxyphenyl)ethyl](furan-2-ylmethyl)amine hydrochloride
• Synonyms: [2-(3,4-Dimethoxy-phenyl)-ethyl]-furan-2-ylmethyl-amine hydrochloride

Database IDs

• MDL Number: MFCD06800594
• PubChem SID: 160977390
• PubChem CID: 17331080

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5571233
• LogD (pH = 7.4): 1.09509
• Log P: 2.289633
• Molar Refractivity: 73.9909 cm^3
• Polarizability: 28.791374 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false