2-[5-(benzyloxy)-1H-indol-1-yl]ethan-1-amine

• ChemBase ID: 120925
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: n1(c2c(cc1)cc(OCc1ccccc1)cc2)CCN
• Canonical SMILES: NCCn1ccc2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C17H18N2O/c18-9-11-19-10-8-15-12-16(6-7-17(15)19)20-13-14-4-2-1-3-5-14/h1-8,10,12H,9,11,13,18H2
• InChIKey: JKFZERRMLZYNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(benzyloxy)-1H-indol-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[5-(benzyloxy)indol-1-yl]ethanamine
• Synonyms: 2-(5-(benzyloxy)-1H-indol-1-yl)ethanamine

Database IDs

• PubChem SID: 162215278
• PubChem CID: 56761434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06186941
• LogD (pH = 7.4): 0.8487371
• Log P: 3.065502
• Molar Refractivity: 81.0668 cm^3
• Polarizability: 32.86082 Å^3
• Polar Surface Area: 40.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true