ethyl 2-{[(4-chlorophenyl)methyl]amino}acetate

• ChemBase ID: 259846
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C(=O)(OCC)CNCc1ccc(Cl)cc1
• Canonical SMILES: CCOC(=O)CNCc1ccc(cc1)Cl
• InChI: InChI=1S/C11H14ClNO2/c1-2-15-11(14)8-13-7-9-3-5-10(12)6-4-9/h3-6,13H,2,7-8H2,1H3
• InChIKey: LDTGTJKHPGIRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(4-chlorophenyl)methyl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[(4-chlorophenyl)methyl]amino}acetate
• Synonyms: ethyl 2-{[(4-chlorophenyl)methyl]amino}acetate

Database IDs

• MDL Number: MFCD03450409
• PubChem SID: 164315756
• PubChem CID: 5212684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6611613
• LogD (pH = 7.4): 2.1063044
• Log P: 2.1163247
• Molar Refractivity: 59.7131 cm^3
• Polarizability: 23.695143 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.716

Product Information

• Purity: 95%