(furan-2-ylmethyl)({[3-(2-phenylethoxy)phenyl]methyl})amine

• ChemBase ID: 29146
• Molecular Formular: C20H21NO2
• Molecular Mass: 307.38624
• Monoisotopic Mass: 307.15722892
• SMILES: c1(occc1)CNCc1cc(OCCc2ccccc2)ccc1
• Canonical SMILES: c1ccc(cc1)CCOc1cccc(c1)CNCc1ccco1
• InChI: InChI=1S/C20H21NO2/c1-2-6-17(7-3-1)11-13-23-19-9-4-8-18(14-19)15-21-16-20-10-5-12-22-20/h1-10,12,14,21H,11,13,15-16H2
• InChIKey: QVJWSLRIINJCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)({[3-(2-phenylethoxy)phenyl]methyl})amine
• IUPAC Traditional name: (furan-2-ylmethyl)({[3-(2-phenylethoxy)phenyl]methyl})amine
• Synonyms: 2-Furyl-N-[3-(phenethyloxy)benzyl]methanamine

Database IDs

• MDL Number: MFCD10687773
• PubChem SID: 160992453
• PubChem CID: 28308405

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9885936
• LogD (pH = 7.4): 3.682429
• Log P: 4.1717772
• Molar Refractivity: 92.1403 cm^3
• Polarizability: 35.89274 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false