N-(furan-2-ylmethyl)-2,5-dimethylaniline

• ChemBase ID: 28937
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: c1(NCc2occc2)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)NCc1ccco1)C
• InChI: InChI=1S/C13H15NO/c1-10-5-6-11(2)13(8-10)14-9-12-4-3-7-15-12/h3-8,14H,9H2,1-2H3
• InChIKey: JTZXSZRKFLIXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2,5-dimethylaniline
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2,5-dimethylaniline
• Synonyms: N-(2-Furylmethyl)-2,5-dimethylaniline

Database IDs

• MDL Number: MFCD10687609
• PubChem SID: 160992244
• PubChem CID: 28308096

CALCULATED PROPERTIES

• Acid pKa: 19.6445
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2555974
• LogD (pH = 7.4): 3.2575614
• Log P: 3.2575865
• Molar Refractivity: 63.3377 cm^3
• Polarizability: 23.302317 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false