4-amino-N-(furan-2-ylmethyl)-3-methylbenzamide

• ChemBase ID: 259512
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: C(=O)(c1cc(c(cc1)N)C)NCc1occc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)N)NCc1ccco1
• InChI: InChI=1S/C13H14N2O2/c1-9-7-10(4-5-12(9)14)13(16)15-8-11-3-2-6-17-11/h2-7H,8,14H2,1H3,(H,15,16)
• InChIKey: BXHHCPQDEJYEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(furan-2-ylmethyl)-3-methylbenzamide
• IUPAC Traditional name: 4-amino-N-(furan-2-ylmethyl)-3-methylbenzamide
• Synonyms: 4-amino-N-(furan-2-ylmethyl)-3-methylbenzamide

Database IDs

• MDL Number: MFCD09043646
• PubChem SID: 164315422
• PubChem CID: 16771351

CALCULATED PROPERTIES

• Acid pKa: 15.585169
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5153645
• LogD (pH = 7.4): 1.5167595
• Log P: 1.5167774
• Molar Refractivity: 66.7782 cm^3
• Polarizability: 24.365885 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%