benzyl[(5-methylfuran-2-yl)methyl]amine

• ChemBase ID: 12462
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: c1cccc(c1)CNCc1ccc(o1)C
• Canonical SMILES: Cc1ccc(o1)CNCc1ccccc1
• InChI: InChI=1S/C13H15NO/c1-11-7-8-13(15-11)10-14-9-12-5-3-2-4-6-12/h2-8,14H,9-10H2,1H3
• InChIKey: MQAGILLNJLJQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(5-methylfuran-2-yl)methyl]amine
• IUPAC Traditional name: benzyl[(5-methylfuran-2-yl)methyl]amine
• Synonyms: Benzyl-(5-methyl-furan-2-ylmethyl)-amine

Database IDs

• CAS Number: 130539-99-0
• MDL Number: MFCD00448634
• PubChem SID: 160975769
• PubChem CID: 846122

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.15663844
• LogD (pH = 7.4): 1.8833866
• Log P: 2.5158758
• Molar Refractivity: 61.4592 cm^3
• Polarizability: 23.776543 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false