(furan-2-ylmethyl)[2-(1H-indol-3-yl)ethyl]amine

• ChemBase ID: 14218
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: c12c(c[nH]c1cccc2)CCNCc1ccco1
• Canonical SMILES: C(Cc1c[nH]c2c1cccc2)NCc1ccco1
• InChI: InChI=1S/C15H16N2O/c1-2-6-15-14(5-1)12(10-17-15)7-8-16-11-13-4-3-9-18-13/h1-6,9-10,16-17H,7-8,11H2
• InChIKey: FELGUJHGLNZYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)[2-(1H-indol-3-yl)ethyl]amine
• IUPAC Traditional name: (furan-2-ylmethyl)[2-(1H-indol-3-yl)ethyl]amine
• Synonyms: Furan-2-ylmethyl-[2-(1H-indol-3-yl)-ethyl]-amine

Database IDs

• MDL Number: MFCD01469325
• PubChem SID: 160977525
• PubChem CID: 1614594

CALCULATED PROPERTIES

• Acid pKa: 17.167543
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.24660346
• LogD (pH = 7.4): 1.3304285
• Log P: 2.7037375
• Molar Refractivity: 72.151 cm^3
• Polarizability: 29.013214 Å^3
• Polar Surface Area: 40.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false