ethyl 3-(hexadecylamino)propanoate

• ChemBase ID: 24335
• Molecular Formular: C21H43NO2
• Molecular Mass: 341.57162
• Monoisotopic Mass: 341.32937962
• SMILES: C(=O)(CCNCCCCCCCCCCCCCCCC)OCC
• Canonical SMILES: CCCCCCCCCCCCCCCCNCCC(=O)OCC
• InChI: InChI=1S/C21H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21(23)24-4-2/h22H,3-20H2,1-2H3
• InChIKey: QBANCYONYOPMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(hexadecylamino)propanoate
• IUPAC Traditional name: ethyl 3-(hexadecylamino)propanoate
• Synonyms: Ethyl 3-(hexadecylamino)propanoate

Database IDs

• MDL Number: MFCD10687272
• PubChem SID: 160987642
• PubChem CID: 232167

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4750018
• LogD (pH = 7.4): 4.3073964
• Log P: 6.6835427
• Molar Refractivity: 104.0807 cm^3
• Polarizability: 41.721916 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false