(furan-2-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase ID: 14814
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: c1(c(cc(cc1OC)CNCc1ccco1)OC)OC
• Canonical SMILES: COc1cc(CNCc2ccco2)cc(c1OC)OC
• InChI: InChI=1S/C15H19NO4/c1-17-13-7-11(8-14(18-2)15(13)19-3)9-16-10-12-5-4-6-20-12/h4-8,16H,9-10H2,1-3H3
• InChIKey: PMKYUHRVKDVASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: (furan-2-ylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine
• Synonyms: Furan-2-ylmethyl-(3,4,5-trimethoxy-benzyl)-amine; (2-furylmethyl)(3,4,5-trimethoxybenzyl)amine

Database IDs

• CAS Number: 212392-89-7
• MDL Number: MFCD01654216
• PubChem SID: 160978121
• PubChem CID: 871869

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16372865
• LogD (pH = 7.4): 1.4734583
• Log P: 1.8433006
• Molar Refractivity: 75.6991 cm^3
• Polarizability: 29.552444 Å^3
• Polar Surface Area: 52.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false