2-amino-N-methyl-N-(thiophen-3-ylmethyl)benzamide

• ChemBase ID: 279633
• Molecular Formular: C13H14N2OS
• Molecular Mass: 246.32806
• Monoisotopic Mass: 246.08268408
• SMILES: C(=O)(c1c(N)cccc1)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1N)Cc1ccsc1
• InChI: InChI=1S/C13H14N2OS/c1-15(8-10-6-7-17-9-10)13(16)11-4-2-3-5-12(11)14/h2-7,9H,8,14H2,1H3
• InChIKey: KQKYUMQWEUAHHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methyl-N-(thiophen-3-ylmethyl)benzamide
• IUPAC Traditional name: 2-amino-N-methyl-N-(thiophen-3-ylmethyl)benzamide
• Synonyms: 2-amino-N-methyl-N-(thien-3-ylmethyl)benzamide

Database IDs

• MDL Number: MFCD08444657
• PubChem SID: 164335543
• PubChem CID: 16228121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5964372
• LogD (pH = 7.4): 2.5972173
• Log P: 2.5972273
• Molar Refractivity: 71.3486 cm^3
• Polarizability: 26.226171 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.724

Product Information

• Purity: 95%