(furan-2-ylmethyl)[3-methyl-1-(4-methylphenyl)but-3-en-1-yl]amine

• ChemBase ID: 11614
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1(occc1)CNC(c1ccc(cc1)C)CC(=C)C
• Canonical SMILES: CC(=C)CC(c1ccc(cc1)C)NCc1ccco1
• InChI: InChI=1S/C17H21NO/c1-13(2)11-17(15-8-6-14(3)7-9-15)18-12-16-5-4-10-19-16/h4-10,17-18H,1,11-12H2,2-3H3
• InChIKey: KFBRGCKMQKZGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)[3-methyl-1-(4-methylphenyl)but-3-en-1-yl]amine
• IUPAC Traditional name: (furan-2-ylmethyl)[3-methyl-1-(4-methylphenyl)but-3-en-1-yl]amine
• Synonyms: Furan-2-ylmethyl-(3-methyl-1-p-tolyl-but-3-enyl)-amine

Database IDs

• CAS Number: 436087-19-3
• MDL Number: MFCD03446187
• PubChem SID: 160974921
• PubChem CID: 3150633

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6141548
• LogD (pH = 7.4): 3.3472826
• Log P: 4.1527753
• Molar Refractivity: 79.2206 cm^3
• Polarizability: 30.925814 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