N-(1H-indol-3-ylmethyl)-4-methoxyaniline

• ChemBase ID: 119861
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: c1(c[nH]c2c1cccc2)CNc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H16N2O/c1-19-14-8-6-13(7-9-14)17-10-12-11-18-16-5-3-2-4-15(12)16/h2-9,11,17-18H,10H2,1H3
• InChIKey: KEZHIJOFKHASAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-3-ylmethyl)-4-methoxyaniline
• IUPAC Traditional name: N-(1H-indol-3-ylmethyl)-4-methoxyaniline
• Synonyms: N-((1H-indol-3-yl)methyl)-4-methoxyaniline

Database IDs

• PubChem SID: 162107948
• PubChem CID: 918780

CALCULATED PROPERTIES

• Acid pKa: 15.971643
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0165248
• LogD (pH = 7.4): 3.1102512
• Log P: 3.1115878
• Molar Refractivity: 78.4141 cm^3
• Polarizability: 30.693184 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true