N-(furan-2-ylmethyl)-3,4-dimethylaniline

• ChemBase ID: 255575
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: c1(occc1)CNc1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)NCc1ccco1
• InChI: InChI=1S/C13H15NO/c1-10-5-6-12(8-11(10)2)14-9-13-4-3-7-15-13/h3-8,14H,9H2,1-2H3
• InChIKey: SPXKYWDKBVGKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3,4-dimethylaniline
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3,4-dimethylaniline
• Synonyms: N-(furan-2-ylmethyl)-3,4-dimethylaniline

Database IDs

• MDL Number: MFCD01654190
• PubChem SID: 164311485
• PubChem CID: 775184

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2512157
• LogD (pH = 7.4): 3.2575057
• Log P: 3.2575865
• Molar Refractivity: 63.3377 cm^3
• Polarizability: 23.301666 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.213

Product Information

• Purity: 95%