2-amino-N-(thiophen-2-ylmethyl)benzamide

• ChemBase ID: 279631
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: c1(C(=O)NCc2sccc2)c(N)cccc1
• Canonical SMILES: O=C(c1ccccc1N)NCc1cccs1
• InChI: InChI=1S/C12H12N2OS/c13-11-6-2-1-5-10(11)12(15)14-8-9-4-3-7-16-9/h1-7H,8,13H2,(H,14,15)
• InChIKey: CDOLIILWKFPIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(thiophen-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-amino-N-(thiophen-2-ylmethyl)benzamide
• Synonyms: 2-amino-N-(2-thienylmethyl)benzamide; 2-amino-N-(thien-2-ylmethyl)benzamide

Database IDs

• CAS Number: 218158-03-3
• MDL Number: MFCD00116353
• PubChem SID: 164335541
• PubChem CID: 2797822

CALCULATED PROPERTIES

• Acid pKa: 15.234351
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.505221
• LogD (pH = 7.4): 2.505981
• Log P: 2.5059907
• Molar Refractivity: 66.236 cm^3
• Polarizability: 24.390348 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.168

Product Information

• Purity: 95%