4-(2-phenylethoxy)-N-(thiophen-2-ylmethyl)aniline

• ChemBase ID: 29400
• Molecular Formular: C19H19NOS
• Molecular Mass: 309.42526
• Monoisotopic Mass: 309.11873523
• SMILES: s1c(ccc1)CNc1ccc(cc1)OCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCOc1ccc(cc1)NCc1cccs1
• InChI: InChI=1S/C19H19NOS/c1-2-5-16(6-3-1)12-13-21-18-10-8-17(9-11-18)20-15-19-7-4-14-22-19/h1-11,14,20H,12-13,15H2
• InChIKey: BKJRXPAVQXEEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethoxy)-N-(thiophen-2-ylmethyl)aniline
• IUPAC Traditional name: 4-(2-phenylethoxy)-N-(thiophen-2-ylmethyl)aniline
• Synonyms: 4-(Phenethyloxy)-N-(2-thienylmethyl)aniline

Database IDs

• MDL Number: MFCD10688004
• PubChem SID: 160992707
• PubChem CID: 28308716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8864694
• LogD (pH = 7.4): 4.938141
• Log P: 4.9388413
• Molar Refractivity: 93.5851 cm^3
• Polarizability: 35.44348 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false