(pyridin-3-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase ID: 13220
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1cncc(c1)CNCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNCc2cccnc2)cc(c1OC)OC
• InChI: InChI=1S/C16H20N2O3/c1-19-14-7-13(8-15(20-2)16(14)21-3)11-18-10-12-5-4-6-17-9-12/h4-9,18H,10-11H2,1-3H3
• InChIKey: GSFGBWAMPNKPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-3-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: (pyridin-3-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine
• Synonyms: Pyridin-3-ylmethyl-(3,4,5-trimethoxy-benzyl)-amine

Database IDs

• MDL Number: MFCD03724412
• PubChem SID: 160976527
• PubChem CID: 1075949

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1257375
• LogD (pH = 7.4): 0.58777744
• Log P: 1.5653815
• Molar Refractivity: 81.1513 cm^3
• Polarizability: 31.78046 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