ethyl 3-{[(2-chlorophenyl)methyl]amino}propanoate

• ChemBase ID: 24284
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(CCNCc1c(Cl)cccc1)OCC
• Canonical SMILES: CCOC(=O)CCNCc1ccccc1Cl
• InChI: InChI=1S/C12H16ClNO2/c1-2-16-12(15)7-8-14-9-10-5-3-4-6-11(10)13/h3-6,14H,2,7-9H2,1H3
• InChIKey: RNHZZWRYSBGXKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[(2-chlorophenyl)methyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-{[(2-chlorophenyl)methyl]amino}propanoate
• Synonyms: Ethyl 3-[(2-chlorobenzyl)amino]propanoate

Database IDs

• MDL Number: MFCD03450398
• PubChem SID: 160987591
• PubChem CID: 4164984

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34397236
• LogD (pH = 7.4): 1.3662364
• Log P: 2.3533373
• Molar Refractivity: 64.4125 cm^3
• Polarizability: 25.53689 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false