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

• ChemBase ID: 236714
• Molecular Formular: C13H15NOS
• Molecular Mass: 233.3293
• Monoisotopic Mass: 233.08743511
• SMILES: c1(sccc1)C(O)CNCc1ccccc1
• Canonical SMILES: OC(c1cccs1)CNCc1ccccc1
• InChI: InChI=1S/C13H15NOS/c15-12(13-7-4-8-16-13)10-14-9-11-5-2-1-3-6-11/h1-8,12,14-15H,9-10H2
• InChIKey: NBWPQIFSGTYSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11918346
• PubChem SID: 164292624
• PubChem CID: 10922435

CALCULATED PROPERTIES

• Acid pKa: 13.698087
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.539443
• LogD (pH = 7.4): 0.86124635
• Log P: 2.5386143
• Molar Refractivity: 66.771 cm^3
• Polarizability: 26.23999 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.134

Product Information

• Purity: 95%