(2,4-dimethylphenyl)(furan-2-yl)methanamine

• ChemBase ID: 281980
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: c1(C(c2occc2)N)c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(c1ccco1)N
• InChI: InChI=1S/C13H15NO/c1-9-5-6-11(10(2)8-9)13(14)12-4-3-7-15-12/h3-8,13H,14H2,1-2H3
• InChIKey: WPJAAUMYHLQNOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dimethylphenyl)(furan-2-yl)methanamine
• IUPAC Traditional name: (2,4-dimethylphenyl)(furan-2-yl)methanamine
• Synonyms: (2,4-dimethylphenyl)(furan-2-yl)methanamine

Database IDs

• MDL Number: MFCD12175651
• PubChem SID: 180667511
• PubChem CID: 43464395

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.82566583
• LogD (pH = 7.4): 2.4935942
• Log P: 2.9703438
• Molar Refractivity: 61.2875 cm^3
• Polarizability: 23.693338 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.566

Product Information

• Purity: 95%