(3-methyl-2-phenyl-1H-indol-5-yl)methanamine

• ChemBase ID: 31787
• Molecular Formular: C16H16N2
• Molecular Mass: 236.31164
• Monoisotopic Mass: 236.13134852
• SMILES: c1([nH]c2c(c1C)cc(cc2)CN)c1ccccc1
• Canonical SMILES: NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C16H16N2/c1-11-14-9-12(10-17)7-8-15(14)18-16(11)13-5-3-2-4-6-13/h2-9,18H,10,17H2,1H3
• InChIKey: XDXPVUFGUQNZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-2-phenyl-1H-indol-5-yl)methanamine
• IUPAC Traditional name: (3-methyl-2-phenyl-1H-indol-5-yl)methanamine
• Synonyms: C-(3-Methyl-2-phenyl-1H-indol-5-yl)-methylamine

Database IDs

• MDL Number: MFCD11052226
• PubChem SID: 160995094
• PubChem CID: 17028227

CALCULATED PROPERTIES

• Acid pKa: 16.103338
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.3007727
• LogD (pH = 7.4): 1.3140438
• Log P: 3.278424
• Molar Refractivity: 75.6728 cm^3
• Polarizability: 31.88171 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false