2-(7-methoxy-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 114738
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: [nH]1c2c(c(c1)CCN)cccc2OC
• Canonical SMILES: NCCc1c[nH]c2c1cccc2OC
• InChI: InChI=1S/C11H14N2O/c1-14-10-4-2-3-9-8(5-6-12)7-13-11(9)10/h2-4,7,13H,5-6,12H2,1H3
• InChIKey: ZUJIGHUQQNOCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxy-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(7-methoxy-1H-indol-3-yl)ethanamine
• Synonyms: 2-(7-Methoxy-1H-indol-3-yl)-ethylamine

Database IDs

• CAS Number: 2436-04-6
• MDL Number: MFCD01115208
• PubChem SID: 162099670
• PubChem CID: 17087

CALCULATED PROPERTIES

• Acid pKa: 16.298803
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6794046
• LogD (pH = 7.4): -0.9502932
• Log P: 1.3287662
• Molar Refractivity: 56.8361 cm^3
• Polarizability: 23.231585 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.57

Product Information

• Purity: 95+%