3-ethynyl-N-(furan-2-ylmethyl)aniline

• ChemBase ID: 269908
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: C(#C)c1cc(NCc2occc2)ccc1
• Canonical SMILES: C#Cc1cccc(c1)NCc1ccco1
• InChI: InChI=1S/C13H11NO/c1-2-11-5-3-6-12(9-11)14-10-13-7-4-8-15-13/h1,3-9,14H,10H2
• InChIKey: GAFNCQVEKQSJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyl-N-(furan-2-ylmethyl)aniline
• IUPAC Traditional name: 3-ethynyl-N-(furan-2-ylmethyl)aniline
• Synonyms: 3-ethynyl-N-(furan-2-ylmethyl)aniline

Database IDs

• MDL Number: MFCD11138205
• PubChem SID: 164325818
• PubChem CID: 9964359

CALCULATED PROPERTIES

• Acid pKa: 18.982386
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3805811
• LogD (pH = 7.4): 2.3815665
• Log P: 2.381579
• Molar Refractivity: 58.4276 cm^3
• Polarizability: 22.346867 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.535

Product Information

• Purity: 95%