(furan-2-ylmethyl)(3-methyl-1-phenylbut-3-en-1-yl)amine

• ChemBase ID: 13091
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1cc(oc1)CNC(CC(=C)C)c1ccccc1
• Canonical SMILES: CC(=C)CC(c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C16H19NO/c1-13(2)11-16(14-7-4-3-5-8-14)17-12-15-9-6-10-18-15/h3-10,16-17H,1,11-12H2,2H3
• InChIKey: HDQGWBOCKCPGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(3-methyl-1-phenylbut-3-en-1-yl)amine
• IUPAC Traditional name: (furan-2-ylmethyl)(3-methyl-1-phenylbut-3-en-1-yl)amine
• Synonyms: Furan-2-ylmethyl-(3-methyl-1-phenyl-but-3-enyl)-amine

Database IDs

• CAS Number: 436096-86-5
• MDL Number: MFCD03444836
• PubChem SID: 160976398
• PubChem CID: 3147173

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1305077
• LogD (pH = 7.4): 2.8646922
• Log P: 3.6393538
• Molar Refractivity: 74.1794 cm^3
• Polarizability: 29.159813 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false