(2H-1,3-benzodioxol-5-ylmethyl)(furan-2-ylmethyl)amine

• ChemBase ID: 13240
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(cc2c(cc1)OCO2)CNCc1ccco1
• Canonical SMILES: N(Cc1ccco1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H13NO3/c1-2-11(15-5-1)8-14-7-10-3-4-12-13(6-10)17-9-16-12/h1-6,14H,7-9H2
• InChIKey: IYJBVWFYSKYHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00444189
• PubChem SID: 160976547
• PubChem CID: 3150962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15650532
• LogD (pH = 7.4): 1.5121777
• Log P: 1.9395479
• Molar Refractivity: 62.0764 cm^3
• Polarizability: 24.456367 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