1-(3-methylthiophen-2-yl)-2-phenylethan-1-amine

• ChemBase ID: 277152
• Molecular Formular: C13H15NS
• Molecular Mass: 217.3299
• Monoisotopic Mass: 217.09252049
• SMILES: c1(c(ccs1)C)C(Cc1ccccc1)N
• Canonical SMILES: NC(c1sccc1C)Cc1ccccc1
• InChI: InChI=1S/C13H15NS/c1-10-7-8-15-13(10)12(14)9-11-5-3-2-4-6-11/h2-8,12H,9,14H2,1H3
• InChIKey: VCWBYJUTEWCXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylthiophen-2-yl)-2-phenylethan-1-amine
• IUPAC Traditional name: 1-(3-methylthiophen-2-yl)-2-phenylethanamine
• Synonyms: 1-(3-methylthiophen-2-yl)-2-phenylethan-1-amine

Database IDs

• MDL Number: MFCD00908940
• PubChem SID: 164333062
• PubChem CID: 19819810

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.63307834
• LogD (pH = 7.4): 1.720287
• Log P: 3.5982184
• Molar Refractivity: 65.5003 cm^3
• Polarizability: 25.481146 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.066

Product Information

• Purity: 95%