ethyl 2-(benzylamino)propanoate

• ChemBase ID: 81107
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: N(C(C(=O)OCC)C)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C(NCc1ccccc1)C
• InChI: InChI=1S/C12H17NO2/c1-3-15-12(14)10(2)13-9-11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3
• InChIKey: QDBFFNIUCGDMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(benzylamino)propanoate
• IUPAC Traditional name: ethyl 2-(benzylamino)propanoate
• Synonyms: Ethyl 2-(benzylamino)propanoate

Database IDs

• CAS Number: 54159-18-1
• MDL Number: MFCD00026881
• PubChem SID: 162068226
• PubChem CID: 222273

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4613392
• LogD (pH = 7.4): 2.0640411
• Log P: 2.0810442
• Molar Refractivity: 59.4022 cm^3
• Polarizability: 23.666653 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH