2-[5-(benzyloxy)-1H-indol-3-yl]ethan-1-amine

• ChemBase ID: 35255
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: [nH]1cc(c2c1ccc(c2)OCc1ccccc1)CCN
• Canonical SMILES: NCCc1c[nH]c2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C17H18N2O/c18-9-8-14-11-19-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,19H,8-9,12,18H2
• InChIKey: WKPDXBXNJWWWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(benzyloxy)-1H-indol-3-yl]ethan-1-amine
• IUPAC Traditional name: 2-[5-(benzyloxy)-1H-indol-3-yl]ethan-1-amine; 5-benzyloxytryptamine
• Synonyms: 5-Benzyloxytryptamine; 5-Benzyloxytryptamine; 2-[5-(Benzyloxy)-1H-indol-3-yl]ethanamine

Database IDs

• CAS Number: 20776-45-8; 52055-23-9
• MDL Number: MFCD00037972
• PubChem SID: 160998562
• PubChem CID: 89576
• Chemspider ID: 80845
• Wikipedia Title: 5-Benzyloxytryptamine

CALCULATED PROPERTIES

• Acid pKa: 17.431728
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.045168165
• LogD (pH = 7.4): 0.7756414
• Log P: 3.0532393
• Molar Refractivity: 81.4487 cm^3
• Polarizability: 32.862976 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Pharmacology Properties

• Mechanism of Action: Serotoninergic

Product Information

• Application(s): Psychostimulant; Tranquilizer