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

• ChemBase ID: 13219
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1cncc(c1)CNCc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(CNCc2cccnc2)ccc(c1OC)OC
• InChI: InChI=1S/C16H20N2O3/c1-19-14-7-6-13(15(20-2)16(14)21-3)11-18-10-12-5-4-8-17-9-12/h4-9,18H,10-11H2,1-3H3
• InChIKey: SWIXGMSXICJHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03724411
• PubChem SID: 160976526
• PubChem CID: 1075948

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.814906
• LogD (pH = 7.4): 0.9153961
• Log P: 1.5653815
• Molar Refractivity: 81.1513 cm^3
• Polarizability: 31.780664 Å^3
• Polar Surface Area: 52.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false