1-benzyl-N-[(5-methylfuran-2-yl)methyl]piperidin-4-amine

• ChemBase ID: 34917
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: o1c(ccc1C)CNC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1ccc(o1)CNC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H24N2O/c1-15-7-8-18(21-15)13-19-17-9-11-20(12-10-17)14-16-5-3-2-4-6-16/h2-8,17,19H,9-14H2,1H3
• InChIKey: BWSHFQZRQUKHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[(5-methylfuran-2-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-benzyl-N-[(5-methylfuran-2-yl)methyl]piperidin-4-amine
• Synonyms: 1-Benzyl-N-[(5-methyl-2-furyl)methyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD12027163
• PubChem SID: 160998224
• PubChem CID: 4846951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9608002
• LogD (pH = 7.4): 0.53446674
• Log P: 2.542682
• Molar Refractivity: 86.9103 cm^3
• Polarizability: 33.78971 Å^3
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false