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

• ChemBase ID: 114845
• Molecular Formular: C14H14N2S
• Molecular Mass: 242.33936
• Monoisotopic Mass: 242.08776946
• SMILES: c1(c[nH]c2c1cccc2)C(c1sccc1)CN
• Canonical SMILES: NCC(c1c[nH]c2c1cccc2)c1cccs1
• InChI: InChI=1S/C14H14N2S/c15-8-11(14-6-3-7-17-14)12-9-16-13-5-2-1-4-10(12)13/h1-7,9,11,16H,8,15H2
• InChIKey: QLJAEMUUZBSJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-2-(thiophen-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1H-indol-3-yl)-2-(thiophen-2-yl)ethanamine
• Synonyms: 2-(1H-Indol-3-yl)-2-thiophen-2-yl-ethylamine; 2-(1H-indol-3-yl)-2-(thiophen-2-yl)ethanamine; 2-(1H-indol-3-yl)-2-thien-2-ylethanamine

Database IDs

• CAS Number: 51626-50-7
• MDL Number: MFCD05263206
• PubChem SID: 162099777
• PubChem CID: 3745859

CALCULATED PROPERTIES

• Acid pKa: 16.40772
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.08721225
• LogD (pH = 7.4): 0.87213874
• Log P: 2.8980956
• Molar Refractivity: 71.8846 cm^3
• Polarizability: 28.95373 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Partition Coefficient: 2.441
• Hydrophobicity(logP): 2.507

Product Information

• Purity: 95%; 95+%