(2H-1,3-benzodioxol-5-ylmethyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase ID: 13358
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(cc2c(cc1)OCO2)CNCc1ccc(o1)C
• Canonical SMILES: Cc1ccc(o1)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H15NO3/c1-10-2-4-12(18-10)8-15-7-11-3-5-13-14(6-11)17-9-16-13/h2-6,15H,7-9H2,1H3
• InChIKey: LALLZDKLMLGVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[(5-methylfuran-2-yl)methyl]amine
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-(5-methyl-furan-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD03724734
• PubChem SID: 160976665
• PubChem CID: 1079395

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0043675834
• LogD (pH = 7.4): 1.678712
• Log P: 2.1391091
• Molar Refractivity: 67.2261 cm^3
• Polarizability: 26.220083 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false