(furan-2-ylmethyl)[2-(4-methoxyphenyl)-1-phenylethyl]amine

• ChemBase ID: 11613
• Molecular Formular: C20H21NO2
• Molecular Mass: 307.38624
• Monoisotopic Mass: 307.15722892
• SMILES: c1c(ccc(c1)CC(NCc1occc1)c1ccccc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C20H21NO2/c1-22-18-11-9-16(10-12-18)14-20(17-6-3-2-4-7-17)21-15-19-8-5-13-23-19/h2-13,20-21H,14-15H2,1H3
• InChIKey: CVAZQOJFGUFCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)[2-(4-methoxyphenyl)-1-phenylethyl]amine
• IUPAC Traditional name: (furan-2-ylmethyl)[2-(4-methoxyphenyl)-1-phenylethyl]amine
• Synonyms: Furan-2-ylmethyl-[2-(4-methoxy-phenyl)-1-phenyl-ethyl]-amine

Database IDs

• CAS Number: 436087-18-2
• MDL Number: MFCD03446186
• PubChem SID: 160974920
• PubChem CID: 3150632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7168459
• LogD (pH = 7.4): 3.4508944
• Log P: 4.2315445
• Molar Refractivity: 91.8105 cm^3
• Polarizability: 35.89226 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false