2-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)benzamide

• ChemBase ID: 123500
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: c1(C(=O)NCc2cc3c(OCO3)cc2)c(N)cccc1
• Canonical SMILES: O=C(c1ccccc1N)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H14N2O3/c16-12-4-2-1-3-11(12)15(18)17-8-10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9,16H2,(H,17,18)
• InChIKey: QBSDHEWYPUBPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)benzamide
• IUPAC Traditional name: 2-amino-N-(2H-1,3-benzodioxol-5-ylmethyl)benzamide
• Synonyms: 2-amino-N-(benzo[d][1,3]dioxol-5-ylmethyl)benzamide; 2-Amino-N-benzo[1,3]dioxol-5-ylmethyl-benzamide

Database IDs

• MDL Number: MFCD04610223
• PubChem SID: 162217853
• PubChem CID: 901203

CALCULATED PROPERTIES

• Acid pKa: 15.384986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2157772
• LogD (pH = 7.4): 2.2163358
• Log P: 2.216343
• Molar Refractivity: 75.113 cm^3
• Polarizability: 28.206318 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 124°C
• Hydrophobicity(logP): 2.087

Product Information

• Purity: 95%