2-(2-benzyl-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 161918
• Molecular Formular: C17H18N2
• Molecular Mass: 250.33822
• Monoisotopic Mass: 250.14699859
• SMILES: c1ccc2c(c1)c(c([nH]2)Cc1ccccc1)CCN
• Canonical SMILES: NCCc1c(Cc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N2/c18-11-10-15-14-8-4-5-9-16(14)19-17(15)12-13-6-2-1-3-7-13/h1-9,19H,10-12,18H2
• InChIKey: VTOQIOPOYZGUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzyl-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-benzyl-1H-indol-3-yl)ethanamine
• Synonyms: 2-(Phenylmethyl)-1H-indole-3-ethanamine; 3-(2-Aminoethyl)-2-benzyl-indole; 2-Benzyltryptamine

Database IDs

• CAS Number: 22294-23-1
• PubChem SID: 162256053
• PubChem CID: 817787

CALCULATED PROPERTIES

• Acid pKa: 16.756615
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.33614603
• LogD (pH = 7.4): 1.0916418
• Log P: 3.3423252
• Molar Refractivity: 80.1416 cm^3
• Polarizability: 32.180737 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Off White Solid
• Melting Point: 156-158°C

Safety Information

• Storage Condition: -20°C Freezer