3-amino-N-benzylbenzamide

• ChemBase ID: 23346
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: C(=O)(NCc1ccccc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C14H14N2O/c15-13-8-4-7-12(9-13)14(17)16-10-11-5-2-1-3-6-11/h1-9H,10,15H2,(H,16,17)
• InChIKey: JJLMPFXNGNFLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-benzylbenzamide
• IUPAC Traditional name: 3-amino-N-benzylbenzamide
• Synonyms: 3-Amino-N-benzylbenzamide

Database IDs

• CAS Number: 54977-91-2
• MDL Number: MFCD00523631
• PubChem SID: 160986653
• PubChem CID: 4199838

CALCULATED PROPERTIES

• Acid pKa: 15.124152
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9406731
• LogD (pH = 7.4): 1.9430785
• Log P: 1.9431094
• Molar Refractivity: 69.3461 cm^3
• Polarizability: 25.740074 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.922

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%