[2-(1H-indol-3-yl)ethyl][(2-methylphenyl)methyl]amine

• ChemBase ID: 11098
• Molecular Formular: C18H20N2
• Molecular Mass: 264.3648
• Monoisotopic Mass: 264.16264865
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N2/c1-14-6-2-3-7-15(14)12-19-11-10-16-13-20-18-9-5-4-8-17(16)18/h2-9,13,19-20H,10-12H2,1H3
• InChIKey: WCTSRWDGSJARLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indol-3-yl)ethyl][(2-methylphenyl)methyl]amine
• IUPAC Traditional name: [2-(1H-indol-3-yl)ethyl][(2-methylphenyl)methyl]amine
• Synonyms: 2-(1H-indol-3-yl)-N-(2-methylbenzyl)ethanamine; [2-(1H-Indol-3-yl)-ethyl]-(2-methyl-benzyl)-amine

Database IDs

• CAS Number: 356092-30-3
• MDL Number: MFCD01468485
• PubChem SID: 160974405
• PubChem CID: 1988029

CALCULATED PROPERTIES

• Acid pKa: 17.167559
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.9337116
• LogD (pH = 7.4): 1.5691658
• Log P: 4.1569123
• Molar Refractivity: 84.8013 cm^3
• Polarizability: 34.028133 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false