[(5-methylthiophen-2-yl)methyl](2-phenylethyl)amine

• ChemBase ID: 249571
• Molecular Formular: C14H17NS
• Molecular Mass: 231.35648
• Monoisotopic Mass: 231.10817055
• SMILES: s1c(ccc1C)CNCCc1ccccc1
• Canonical SMILES: Cc1ccc(s1)CNCCc1ccccc1
• InChI: InChI=1S/C14H17NS/c1-12-7-8-14(16-12)11-15-10-9-13-5-3-2-4-6-13/h2-8,15H,9-11H2,1H3
• InChIKey: VJGBGYXZJYJOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-methylthiophen-2-yl)methyl](2-phenylethyl)amine
• IUPAC Traditional name: [(5-methylthiophen-2-yl)methyl](2-phenylethyl)amine
• Synonyms: N-[(5-methylthien-2-yl)methyl]-N-(2-phenylethyl)amine

Database IDs

• MDL Number: MFCD04580393
• PubChem SID: 164305481
• PubChem CID: 4715741

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.92276347
• LogD (pH = 7.4): 1.9741566
• Log P: 4.1034713
• Molar Refractivity: 70.6198 cm^3
• Polarizability: 27.331398 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.752

Product Information

• Purity: 95%