ethyl 3-[(1-phenylethyl)amino]propanoate

• ChemBase ID: 24340
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C(=O)(CCNC(c1ccccc1)C)OCC
• Canonical SMILES: CCOC(=O)CCNC(c1ccccc1)C
• InChI: InChI=1S/C13H19NO2/c1-3-16-13(15)9-10-14-11(2)12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3
• InChIKey: HAICYMWLNNWRAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(1-phenylethyl)amino]propanoate
• IUPAC Traditional name: ethyl 3-[(1-phenylethyl)amino]propanoate
• Synonyms: Ethyl 3-[(1-phenylethyl)amino]propanoate

Database IDs

• MDL Number: MFCD00480752
• PubChem SID: 160987647
• PubChem CID: 11543103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9239164
• LogD (pH = 7.4): 0.45187384
• Log P: 2.1658678
• Molar Refractivity: 64.0265 cm^3
• Polarizability: 25.510015 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