benzyl(1H-indol-6-ylmethyl)amine

• ChemBase ID: 28458
• Molecular Formular: C16H16N2
• Molecular Mass: 236.31164
• Monoisotopic Mass: 236.13134852
• SMILES: c12[nH]ccc1ccc(c2)CNCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNCc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C16H16N2/c1-2-4-13(5-3-1)11-17-12-14-6-7-15-8-9-18-16(15)10-14/h1-10,17-18H,11-12H2
• InChIKey: UXSDTZMLCXNFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(1H-indol-6-ylmethyl)amine
• IUPAC Traditional name: benzyl(1H-indol-6-ylmethyl)amine
• Synonyms: N-Benzyl-N-(1H-indol-6-ylmethyl)amine

Database IDs

• MDL Number: MFCD09972006
• PubChem SID: 160991765
• PubChem CID: 28307677

CALCULATED PROPERTIES

• Acid pKa: 16.34722
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.25905985
• LogD (pH = 7.4): 1.6212367
• Log P: 3.3548298
• Molar Refractivity: 75.0051 cm^3
• Polarizability: 30.49943 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false