benzyl[1-(thiophen-2-yl)propan-2-yl]amine

• ChemBase ID: 240771
• Molecular Formular: C14H17NS
• Molecular Mass: 231.35648
• Monoisotopic Mass: 231.10817055
• SMILES: c1(sccc1)CC(NCc1ccccc1)C
• Canonical SMILES: CC(Cc1cccs1)NCc1ccccc1
• InChI: InChI=1S/C14H17NS/c1-12(10-14-8-5-9-16-14)15-11-13-6-3-2-4-7-13/h2-9,12,15H,10-11H2,1H3
• InChIKey: PBBCYWGSIIIWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[1-(thiophen-2-yl)propan-2-yl]amine
• IUPAC Traditional name: benzyl[1-(thiophen-2-yl)propan-2-yl]amine
• Synonyms: N-benzyl-N-(1-methyl-2-thien-2-ylethyl)amine

Database IDs

• MDL Number: MFCD06361976
• PubChem SID: 164296681
• PubChem CID: 4868418

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6643707
• LogD (pH = 7.4): 1.4830246
• Log P: 3.8741853
• Molar Refractivity: 70.0927 cm^3
• Polarizability: 27.409067 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 182°C
• Hydrophobicity(logP): 3.562

Product Information

• Purity: 95%