N-{4-[(thiophen-2-ylmethyl)amino]phenyl}acetamide

• ChemBase ID: 11005
• Molecular Formular: C13H14N2OS
• Molecular Mass: 246.32806
• Monoisotopic Mass: 246.08268408
• SMILES: c1cc(sc1)CNc1ccc(cc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)NCc1cccs1
• InChI: InChI=1S/C13H14N2OS/c1-10(16)15-12-6-4-11(5-7-12)14-9-13-3-2-8-17-13/h2-8,14H,9H2,1H3,(H,15,16)
• InChIKey: YODRDZNZYORNHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(thiophen-2-ylmethyl)amino]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(thiophen-2-ylmethyl)amino]phenyl}acetamide
• Synonyms: N-{4-[(Thiophen-2-ylmethyl)amino]-phenyl}-acetamide

Database IDs

• CAS Number: 18210-26-9
• MDL Number: MFCD00507039
• PubChem SID: 160974312
• PubChem CID: 804072

CALCULATED PROPERTIES

• Acid pKa: 16.071743
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3163886
• LogD (pH = 7.4): 2.3210294
• Log P: 2.3210888
• Molar Refractivity: 72.6173 cm^3
• Polarizability: 26.430588 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false