(furan-2-ylmethyl)[1-(4-methoxyphenyl)-3-methylbut-3-en-1-yl]amine

• ChemBase ID: 13166
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: c1c(ccc(c1)C(NCc1ccco1)CC(=C)C)OC
• Canonical SMILES: COc1ccc(cc1)C(CC(=C)C)NCc1ccco1
• InChI: InChI=1S/C17H21NO2/c1-13(2)11-17(18-12-16-5-4-10-20-16)14-6-8-15(19-3)9-7-14/h4-10,17-18H,1,11-12H2,2-3H3
• InChIKey: NROBDEBYLPIACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)[1-(4-methoxyphenyl)-3-methylbut-3-en-1-yl]amine
• IUPAC Traditional name: (furan-2-ylmethyl)[1-(4-methoxyphenyl)-3-methylbut-3-en-1-yl]amine
• Synonyms: Furan-2-ylmethyl-[1-(4-methoxy-phenyl)-3-methyl-but-3-enyl]-amine

Database IDs

• CAS Number: 436088-84-5
• MDL Number: MFCD03274721
• PubChem SID: 160976473
• PubChem CID: 2772050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0398828
• LogD (pH = 7.4): 2.7732532
• Log P: 3.4816825
• Molar Refractivity: 80.6426 cm^3
• Polarizability: 31.647518 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