(furan-2-ylmethyl)(1H-indol-5-ylmethyl)amine

• ChemBase ID: 58073
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: c12c([nH]cc1)ccc(c2)CNCc1occc1
• Canonical SMILES: N(Cc1ccco1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C14H14N2O/c1-2-13(17-7-1)10-15-9-11-3-4-14-12(8-11)5-6-16-14/h1-8,15-16H,9-10H2
• InChIKey: FZUBLHQIJLZUJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)(1H-indol-5-ylmethyl)amine
• IUPAC Traditional name: (furan-2-ylmethyl)(1H-indol-5-ylmethyl)amine
• Synonyms: (2-Furylmethyl)(1H-indol-5-ylmethyl)amine

Database IDs

• MDL Number: MFCD13248780
• PubChem SID: 162062836
• PubChem CID: 17221757

CALCULATED PROPERTIES

• Acid pKa: 16.408564
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.08633924
• LogD (pH = 7.4): 1.8091679
• Log P: 2.4150765
• Molar Refractivity: 67.396 cm^3
• Polarizability: 27.2443 Å^3
• Polar Surface Area: 40.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false