benzyl[(2,4-dimethoxyphenyl)methyl]amine hydrochloride

• ChemBase ID: 293070
• Molecular Formular: C16H20ClNO2
• Molecular Mass: 293.7885
• Monoisotopic Mass: 293.11825657
• SMILES: COc1ccc(CNCc2ccccc2)c(OC)c1.Cl
• Canonical SMILES: COc1cc(OC)ccc1CNCc1ccccc1.Cl
• InChI: InChI=1S/C16H19NO2.ClH/c1-18-15-9-8-14(16(10-15)19-2)12-17-11-13-6-4-3-5-7-13;/h3-10,17H,11-12H2,1-2H3;1H
• InChIKey: GGKNHMJBXGNDRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(2,4-dimethoxyphenyl)methyl]amine hydrochloride
• IUPAC Traditional name: benzyl[(2,4-dimethoxyphenyl)methyl]amine hydrochloride
• Synonyms: N-Benzyl-1-(2,4-dimethoxyphenyl)methanamine hydrochloride

Database IDs

• CAS Number: 83304-59-0
• PubChem SID: 180678601
• PubChem CID: 13422976

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16936359
• LogD (pH = 7.4): 1.856444
• Log P: 2.9407253
• Molar Refractivity: 76.845 cm^3
• Polarizability: 30.18272 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%