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

• ChemBase ID: 76605
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: O=C(c1ccccc1N)NCCOc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCCNC(=O)c1ccccc1N
• InChI: InChI=1S/C16H18N2O2/c1-12-6-8-13(9-7-12)20-11-10-18-16(19)14-4-2-3-5-15(14)17/h2-9H,10-11,17H2,1H3,(H,18,19)
• InChIKey: CCWSNWCMETVPDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03197136
• PubChem SID: 162041509
• PubChem CID: 1991468

CALCULATED PROPERTIES

• Acid pKa: 15.381057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.025362
• LogD (pH = 7.4): 3.0260978
• Log P: 3.0261073
• Molar Refractivity: 80.3269 cm^3
• Polarizability: 30.018602 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant