2-amino-N-[(4-methylphenyl)methyl]benzamide

• ChemBase ID: 57942
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: c1(C(=O)NCc2ccc(cc2)C)c(N)cccc1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1ccccc1N
• InChI: InChI=1S/C15H16N2O/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)16/h2-9H,10,16H2,1H3,(H,17,18)
• InChIKey: OJBZYEBMQJFSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(4-methylphenyl)methyl]benzamide
• IUPAC Traditional name: 2-amino-N-[(4-methylphenyl)methyl]benzamide
• Synonyms: 2-Amino-N-(4-methylbenzyl)benzamide; 2-Amino-N-(4-methyl-benzyl)-benzamide

Database IDs

• MDL Number: MFCD03978466
• PubChem SID: 162062705
• PubChem CID: 2431998

CALCULATED PROPERTIES

• Acid pKa: 15.404165
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1056428
• LogD (pH = 7.4): 3.1065195
• Log P: 3.1065307
• Molar Refractivity: 74.3873 cm^3
• Polarizability: 27.506933 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 3.021

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%