[1H-indol-3-yl(phenyl)methyl](methyl)amine

• ChemBase ID: 58316
• Molecular Formular: C16H16N2
• Molecular Mass: 236.31164
• Monoisotopic Mass: 236.13134852
• SMILES: c1ccc2c(c1)c(c[nH]2)C(c1ccccc1)NC
• Canonical SMILES: CNC(c1c[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H16N2/c1-17-16(12-7-3-2-4-8-12)14-11-18-15-10-6-5-9-13(14)15/h2-11,16-18H,1H3
• InChIKey: FFYIAWRBSOCSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1H-indol-3-yl(phenyl)methyl](methyl)amine
• IUPAC Traditional name: [1H-indol-3-yl(phenyl)methyl](methyl)amine
• Synonyms: [1H-Indol-3-yl(phenyl)methyl]methylamine

Database IDs

• MDL Number: MFCD03004606
• PubChem SID: 162063079
• PubChem CID: 11322318

CALCULATED PROPERTIES

• Acid pKa: 15.870954
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.28379697
• LogD (pH = 7.4): 1.5506912
• Log P: 3.4145968
• Molar Refractivity: 74.6753 cm^3
• Polarizability: 30.498444 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false