(2-methylfuran-3-yl)methanamine

• ChemBase ID: 101367
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: c1(c(occ1)C)CN
• Canonical SMILES: Cc1occc1CN
• InChI: InChI=1S/C6H9NO/c1-5-6(4-7)2-3-8-5/h2-3H,4,7H2,1H3
• InChIKey: JBJAKJOQAZHEJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylfuran-3-yl)methanamine
• IUPAC Traditional name: (2-methylfuran-3-yl)methanamine
• Synonyms: (2-methyl-3-furyl)methylamine; (2-methylfuran-3-yl)methanamine

Database IDs

• CAS Number: 35801-15-1
• MDL Number: MFCD08435914
• PubChem SID: 162088007
• PubChem CID: 18525866

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.4474745
• LogD (pH = 7.4): -1.0885684
• Log P: 0.4388211
• Molar Refractivity: 32.1945 cm^3
• Polarizability: 12.31879 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.719

Product Information

• Purity: 95%; 97%