methyl 3-(hexadecylamino)propanoate

• ChemBase ID: 24263
• Molecular Formular: C20H41NO2
• Molecular Mass: 327.54504
• Monoisotopic Mass: 327.31372956
• SMILES: C(=O)(CCNCCCCCCCCCCCCCCCC)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCNCCC(=O)OC
• InChI: InChI=1S/C20H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20(22)23-2/h21H,3-19H2,1-2H3
• InChIKey: UUYAGWIWHCHYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(hexadecylamino)propanoate
• IUPAC Traditional name: methyl 3-(hexadecylamino)propanoate
• Synonyms: Methyl 3-(hexadecylamino)propanoate

Database IDs

• MDL Number: MFCD10687238
• PubChem SID: 160987570
• PubChem CID: 46736025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1181934
• LogD (pH = 7.4): 3.950582
• Log P: 6.3267345
• Molar Refractivity: 99.3321 cm^3
• Polarizability: 39.87659 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false