(furan-2-ylmethyl)(1H-indol-3-ylmethyl)amine

• ChemBase ID: 16140
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: c1(c[nH]c2c1cccc2)CNCc1occc1
• Canonical SMILES: N(Cc1c[nH]c2c1cccc2)Cc1ccco1
• InChI: InChI=1S/C14H14N2O/c1-2-6-14-13(5-1)11(9-16-14)8-15-10-12-4-3-7-17-12/h1-7,9,15-16H,8,10H2
• InChIKey: BBKIWSNSSIOBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 842974-82-7
• MDL Number: MFCD05861746
• PubChem SID: 160979447
• PubChem CID: 3156801

CALCULATED PROPERTIES

• Acid pKa: 15.975804
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.053147033
• LogD (pH = 7.4): 1.6810545
• Log P: 2.4150765
• Molar Refractivity: 67.396 cm^3
• Polarizability: 27.245459 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