N-[(2-aminophenyl)methyl]-N-methylthiophene-2-carboxamide

• ChemBase ID: 277291
• Molecular Formular: C13H14N2OS
• Molecular Mass: 246.32806
• Monoisotopic Mass: 246.08268408
• SMILES: C(=O)(N(Cc1c(N)cccc1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1ccccc1N)C)c1cccs1
• InChI: InChI=1S/C13H14N2OS/c1-15(13(16)12-7-4-8-17-12)9-10-5-2-3-6-11(10)14/h2-8H,9,14H2,1H3
• InChIKey: UXUQMPQPRZWNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-aminophenyl)methyl]-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-[(2-aminophenyl)methyl]-N-methylthiophene-2-carboxamide
• Synonyms: N-[(2-aminophenyl)methyl]-N-methylthiophene-2-carboxamide

Database IDs

• MDL Number: MFCD12413408
• PubChem SID: 164333201
• PubChem CID: 43458444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.076005
• LogD (pH = 7.4): 2.0796206
• Log P: 2.0796669
• Molar Refractivity: 71.1327 cm^3
• Polarizability: 26.243948 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.294

Product Information

• Purity: 95%