(2,5-dimethylfuran-3-yl)methanamine

• ChemBase ID: 80481
• Molecular Formular: C7H11NO
• Molecular Mass: 125.16834
• Monoisotopic Mass: 125.08406398
• SMILES: o1c(c(cc1C)CN)C
• Canonical SMILES: NCc1cc(oc1C)C
• InChI: InChI=1S/C7H11NO/c1-5-3-7(4-8)6(2)9-5/h3H,4,8H2,1-2H3
• InChIKey: AGQXLVABIKZJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethylfuran-3-yl)methanamine
• IUPAC Traditional name: (2,5-dimethylfuran-3-yl)methanamine
• Synonyms: (2,5-Dimethylfur-3-yl)methylamine; 3-(Aminomethyl)-2,5-dimethylfuran 90%; (2,5-dimethyl-3-furyl)methylamine

Database IDs

• CAS Number: 306934-85-0
• MDL Number: MFCD02677701
• PubChem SID: 162067601
• PubChem CID: 2776162

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2649071
• LogD (pH = 7.4): -0.9476933
• Log P: 0.63838243
• Molar Refractivity: 37.3442 cm^3
• Polarizability: 14.0838375 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 42-56°C/0.1mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%