ethyl 2-[(2-cyanoethyl)(4-methoxyphenyl)amino]acetate

• ChemBase ID: 256228
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: N#CCCN(CC(=O)OCC)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)CN(c1ccc(cc1)OC)CCC#N
• InChI: InChI=1S/C14H18N2O3/c1-3-19-14(17)11-16(10-4-9-15)12-5-7-13(18-2)8-6-12/h5-8H,3-4,10-11H2,1-2H3
• InChIKey: COOMOLLAJWPFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-cyanoethyl)(4-methoxyphenyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[(2-cyanoethyl)(4-methoxyphenyl)amino]acetate
• Synonyms: ethyl 2-[(2-cyanoethyl)(4-methoxyphenyl)amino]acetate

Database IDs

• MDL Number: MFCD17976950
• PubChem SID: 164312138
• PubChem CID: 14267832

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6772486
• LogD (pH = 7.4): 1.6772486
• Log P: 1.6772486
• Molar Refractivity: 72.3154 cm^3
• Polarizability: 27.498472 Å^3
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.174

Product Information

• Purity: 95%