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

• ChemBase ID: 11616
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1(c(ccc(c1)CNCc1occc1)OC)OC
• Canonical SMILES: COc1cc(CNCc2ccco2)ccc1OC
• InChI: InChI=1S/C14H17NO3/c1-16-13-6-5-11(8-14(13)17-2)9-15-10-12-4-3-7-18-12/h3-8,15H,9-10H2,1-2H3
• InChIKey: WYWLCPVYGDMKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl](furan-2-ylmethyl)amine
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl](furan-2-ylmethyl)amine
• Synonyms: (3,4-Dimethoxy-benzyl)-furan-2-ylmethyl-amine; N-(3,4-dimethoxybenzyl)-1-(furan-2-yl)methanamine

Database IDs

• CAS Number: 40171-98-0
• MDL Number: MFCD03274722
• PubChem SID: 160974923
• PubChem CID: 796201

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12132428
• LogD (pH = 7.4): 1.5555326
• Log P: 2.0009718
• Molar Refractivity: 69.2359 cm^3
• Polarizability: 27.0247 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false