2-amino-N-[2-(4-methoxyphenyl)ethyl]benzamide

• ChemBase ID: 231760
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c1(C(=O)NCCc2ccc(cc2)OC)c(N)cccc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1ccccc1N
• InChI: InChI=1S/C16H18N2O2/c1-20-13-8-6-12(7-9-13)10-11-18-16(19)14-4-2-3-5-15(14)17/h2-9H,10-11,17H2,1H3,(H,18,19)
• InChIKey: LJWJLBCLLNWJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(4-methoxyphenyl)ethyl]benzamide
• IUPAC Traditional name: 2-amino-N-[2-(4-methoxyphenyl)ethyl]benzamide
• Synonyms: 2-Amino-N-[2-(4-methoxy-phenyl)-ethyl]-benzamide

Database IDs

• MDL Number: MFCD03982574
• PubChem SID: 164287670
• PubChem CID: 2222399

CALCULATED PROPERTIES

• Acid pKa: 15.408563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7232363
• LogD (pH = 7.4): 2.7240884
• Log P: 2.7240994
• Molar Refractivity: 80.5643 cm^3
• Polarizability: 30.094152 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.57

Product Information

• Purity: 95%