2-(1H-indol-3-yl)-2-phenylethan-1-amine

• ChemBase ID: 122115
• Molecular Formular: C16H16N2
• Molecular Mass: 236.31164
• Monoisotopic Mass: 236.13134852
• SMILES: c1(c[nH]c2c1cccc2)C(c1ccccc1)CN
• Canonical SMILES: NCC(c1c[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H16N2/c17-10-14(12-6-2-1-3-7-12)15-11-18-16-9-5-4-8-13(15)16/h1-9,11,14,18H,10,17H2
• InChIKey: HEBVBIGUNHPPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-2-phenylethan-1-amine
• IUPAC Traditional name: 2-(1H-indol-3-yl)-2-phenylethanamine
• Synonyms: 2-(1H-indol-3-yl)-2-phenylethanamine; 2-(1H-Indol-3-yl)-2-phenyl-ethylamine

Database IDs

• CAS Number: 5027-78-1
• MDL Number: MFCD01567108
• PubChem SID: 162216468
• PubChem CID: 609935

CALCULATED PROPERTIES

• Acid pKa: 16.608326
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.016337065
• LogD (pH = 7.4): 0.7944413
• Log P: 2.9852142
• Molar Refractivity: 74.9395 cm^3
• Polarizability: 30.418797 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.861

Product Information

• Purity: 95%