2-phenyl-1-(thiophen-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 276194
• Molecular Formular: C12H14ClNS
• Molecular Mass: 239.76426
• Monoisotopic Mass: 239.05354813
• SMILES: c1(sccc1)C(Cc1ccccc1)N.Cl
• Canonical SMILES: NC(c1cccs1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H13NS.ClH/c13-11(12-7-4-8-14-12)9-10-5-2-1-3-6-10;/h1-8,11H,9,13H2;1H
• InChIKey: HLKQMWQOBIKMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-(thiophen-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-phenyl-1-(thiophen-2-yl)ethanamine hydrochloride
• Synonyms: 2-phenyl-1-(thiophen-2-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD01682426
• PubChem SID: 164332104
• PubChem CID: 19819823

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.3526231
• Log P: 3.084797
• Molar Refractivity: 60.4591 cm^3
• Polarizability: 23.721819 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.14628348

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 2.617

Product Information

• Purity: 95%