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

• ChemBase ID: 61161
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c1(C(=O)NCCc2c(OC)cccc2)c(N)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)c1ccccc1N
• InChI: InChI=1S/C16H18N2O2/c1-20-15-9-5-2-6-12(15)10-11-18-16(19)13-7-3-4-8-14(13)17/h2-9H,10-11,17H2,1H3,(H,18,19)
• InChIKey: QGPNQXLPXOTLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(2-methoxyphenyl)ethyl]benzamide
• IUPAC Traditional name: 2-amino-N-[2-(2-methoxyphenyl)ethyl]benzamide
• Synonyms: 2-amino-N-(2-methoxyphenethyl)benzamide; 2-Amino-N-[2-(2-methoxyphenyl)ethyl]benzamide

Database IDs

• MDL Number: MFCD03552730
• PubChem SID: 162026902
• PubChem CID: 20109856

CALCULATED PROPERTIES

• Acid pKa: 15.408541
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7233636
• LogD (pH = 7.4): 2.72409
• Log P: 2.7240994
• Molar Refractivity: 80.5643 cm^3
• Polarizability: 30.094307 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false