ethyl 2-[benzyl(2-cyanoethyl)amino]propanoate

• ChemBase ID: 165091
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: c1(CN(CCC#N)C(C(=O)OCC)C)ccccc1
• Canonical SMILES: CCOC(=O)C(N(Cc1ccccc1)CCC#N)C
• InChI: InChI=1S/C15H20N2O2/c1-3-19-15(18)13(2)17(11-7-10-16)12-14-8-5-4-6-9-14/h4-6,8-9,13H,3,7,11-12H2,1-2H3
• InChIKey: SCBMMYMTDBWUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[benzyl(2-cyanoethyl)amino]propanoate
• IUPAC Traditional name: ethyl 2-[benzyl(2-cyanoethyl)amino]propanoate
• Synonyms: N-(2-Cyanoethyl)-N-(phenylmethyl)-DL-alanine Ethyl Ester; N-(β-Cyanoethyl)-N-(ethoxycarbonylethyl)benzylamine

Database IDs

• PubChem SID: 162259224
• PubChem CID: 12438038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1874154
• LogD (pH = 7.4): 2.2363758
• Log P: 2.237037
• Molar Refractivity: 74.4602 cm^3
• Polarizability: 29.031363 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Colourless Oil
• Boiling Point: 150°C @1mmHg