benzyl[(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase ID: 13203
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c1cccc(c1)CNCc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(CNCc2ccccc2)ccc(c1OC)OC
• InChI: InChI=1S/C17H21NO3/c1-19-15-10-9-14(16(20-2)17(15)21-3)12-18-11-13-7-5-4-6-8-13/h4-10,18H,11-12H2,1-3H3
• InChIKey: NJYGEYFQNOYZCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: benzyl[(2,3,4-trimethoxyphenyl)methyl]amine
• Synonyms: Benzyl-(2,3,4-trimethoxy-benzyl)-amine

Database IDs

• MDL Number: MFCD04035006
• PubChem SID: 160976510
• PubChem CID: 769799

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08922166
• LogD (pH = 7.4): 1.8002925
• Log P: 2.7830539
• Molar Refractivity: 83.3082 cm^3
• Polarizability: 32.685852 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false