2-(benzylamino)-1-(thiophen-3-yl)ethan-1-ol

• ChemBase ID: 237288
• Molecular Formular: C13H15NOS
• Molecular Mass: 233.3293
• Monoisotopic Mass: 233.08743511
• SMILES: c1(cscc1)C(O)CNCc1ccccc1
• Canonical SMILES: OC(c1cscc1)CNCc1ccccc1
• InChI: InChI=1S/C13H15NOS/c15-13(12-6-7-16-10-12)9-14-8-11-4-2-1-3-5-11/h1-7,10,13-15H,8-9H2
• InChIKey: WMFNZCVQCSNEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-1-(thiophen-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-(benzylamino)-1-(thiophen-3-yl)ethanol
• Synonyms: 2-(benzylamino)-1-(thiophen-3-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD17219380
• PubChem SID: 164293198
• PubChem CID: 71755904

CALCULATED PROPERTIES

• Acid pKa: 13.8537445
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6611163
• LogD (pH = 7.4): 0.76060146
• Log P: 2.4061747
• Molar Refractivity: 66.9869 cm^3
• Polarizability: 26.23591 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 2.134

Product Information

• Purity: 95%