2-phenylethyl 2-(methylamino)benzoate

• ChemBase ID: 275929
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: c1(C(=O)OCCc2ccccc2)c(NC)cccc1
• Canonical SMILES: CNc1ccccc1C(=O)OCCc1ccccc1
• InChI: InChI=1S/C16H17NO2/c1-17-15-10-6-5-9-14(15)16(18)19-12-11-13-7-3-2-4-8-13/h2-10,17H,11-12H2,1H3
• InChIKey: XHLWUBJPVBSWHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl 2-(methylamino)benzoate
• IUPAC Traditional name: 2-phenylethyl 2-(methylamino)benzoate
• Synonyms: 2-phenylethyl 2-(methylamino)benzoate

Database IDs

• MDL Number: MFCD13198112
• PubChem SID: 164331839
• PubChem CID: 51979789

CALCULATED PROPERTIES

• Acid pKa: 19.584438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1124477
• LogD (pH = 7.4): 4.1126328
• Log P: 4.112635
• Molar Refractivity: 77.6447 cm^3
• Polarizability: 29.173294 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.758

Product Information

• Purity: 95%