(2,4-dimethylfuran-3-yl)methanamine

• ChemBase ID: 101476
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: c1(c(occ1C)C)CN
• Canonical SMILES: NCc1c(C)coc1C
• InChI: InChI=1S/C7H11NO/c1-5-4-9-6(2)7(5)3-8/h4H,3,8H2,1-2H3
• InChIKey: QJUUNWWMGCTOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dimethylfuran-3-yl)methanamine
• IUPAC Traditional name: (2,4-dimethylfuran-3-yl)methanamine
• Synonyms: (2,4-dimethyl-3-furyl)methylamine

Database IDs

• CAS Number: 1023814-75-6
• MDL Number: MFCD09754199
• PubChem SID: 162087596
• PubChem CID: 33698446

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9282786
• LogD (pH = 7.4): -0.556504
• Log P: 0.9522425
• Molar Refractivity: 37.2357 cm^3
• Polarizability: 14.082025 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%