2-(4-methoxy-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 180424
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: NCCc1c[nH]c2cccc(c12)OC
• Canonical SMILES: NCCc1c[nH]c2c1c(OC)ccc2
• InChI: InChI=1S/C11H14N2O/c1-14-10-4-2-3-9-11(10)8(5-6-12)7-13-9/h2-4,7,13H,5-6,12H2,1H3
• InChIKey: WMBARRJMPVVQEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methoxy-1H-indol-3-yl)ethanamine
• Synonyms: 2-(4-methoxy-1H-indol-3-yl)ethan-1-amine; 4-Methoxytryptamine

Database IDs

• CAS Number: 3610-35-3
• MDL Number: MFCD03848075
• PubChem SID: 164236334
• PubChem CID: 19219

CALCULATED PROPERTIES

• Acid pKa: 17.452452
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6763852
• LogD (pH = 7.4): -0.9079281
• Log P: 1.3287662
• Molar Refractivity: 56.8361 cm^3
• Polarizability: 23.229425 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.444

Product Information

• Purity: 95%