4-ethyl-N-[(5-methylthiophen-2-yl)methyl]aniline

• ChemBase ID: 256769
• Molecular Formular: C14H17NS
• Molecular Mass: 231.35648
• Monoisotopic Mass: 231.10817055
• SMILES: s1c(ccc1C)CNc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NCc1ccc(s1)C
• InChI: InChI=1S/C14H17NS/c1-3-12-5-7-13(8-6-12)15-10-14-9-4-11(2)16-14/h4-9,15H,3,10H2,1-2H3
• InChIKey: LVGFANAILVSSMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-N-[(5-methylthiophen-2-yl)methyl]aniline
• IUPAC Traditional name: 4-ethyl-N-[(5-methylthiophen-2-yl)methyl]aniline
• Synonyms: N-(4-ethylphenyl)-N-[(5-methylthien-2-yl)methyl]amine

Database IDs

• MDL Number: MFCD04550285
• PubChem SID: 164312679
• PubChem CID: 961667

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.674666
• LogD (pH = 7.4): 4.687069
• Log P: 4.687229
• Molar Refractivity: 72.4528 cm^3
• Polarizability: 26.932697 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.262

Product Information

• Purity: 95%