1-(2,5-dimethylfuran-3-yl)ethan-1-amine

• ChemBase ID: 264945
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: c1(c(oc(c1)C)C)C(N)C
• Canonical SMILES: Cc1cc(c(o1)C)C(N)C
• InChI: InChI=1S/C8H13NO/c1-5-4-8(6(2)9)7(3)10-5/h4,6H,9H2,1-3H3
• InChIKey: MTHKKBLSINVYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylfuran-3-yl)ethan-1-amine
• IUPAC Traditional name: 1-(2,5-dimethylfuran-3-yl)ethanamine
• Synonyms: 1-(2,5-dimethylfuran-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD09041755
• PubChem SID: 164320855
• PubChem CID: 16768211

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8979248
• LogD (pH = 7.4): -0.7506933
• Log P: 1.0549574
• Molar Refractivity: 41.763 cm^3
• Polarizability: 15.925872 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.527

Product Information

• Purity: 95%