1-(5-methoxy-1H-indol-3-yl)-2-methylpropan-2-amine

• ChemBase ID: 813911
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(C(C)(N)C)c1c[nH]c2c1cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)CC(N)(C)C
• InChI: InChI=1S/C13H18N2O/c1-13(2,14)7-9-8-15-12-5-4-10(16-3)6-11(9)12/h4-6,8,15H,7,14H2,1-3H3
• InChIKey: DLIULDHSVXWYRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxy-1H-indol-3-yl)-2-methylpropan-2-amine
• IUPAC Traditional name: 1-(5-methoxy-1H-indol-3-yl)-2-methylpropan-2-amine
• Synonyms: 1-(5-methoxy-1H-indol-3-yl)-2-methylpropan-2-amine

Database IDs

• CAS Number: 4765-36-0

CALCULATED PROPERTIES

• Acid pKa: 17.381714
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9983438
• LogD (pH = 7.4): -0.58660746
• Log P: 2.0259178
• Molar Refractivity: 65.8931 cm^3
• Polarizability: 26.918728 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%