ethyl[3-(hexadecylamino)propyl]amine

• ChemBase ID: 24455
• Molecular Formular: C21H46N2
• Molecular Mass: 326.60334
• Monoisotopic Mass: 326.36609948
• SMILES: N(CCCNCCCCCCCCCCCCCCCC)CC
• Canonical SMILES: CCCCCCCCCCCCCCCCNCCCNCC
• InChI: InChI=1S/C21H46N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21-18-20-22-4-2/h22-23H,3-21H2,1-2H3
• InChIKey: MSBQEHHVLDLADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[3-(hexadecylamino)propyl]amine
• IUPAC Traditional name: ethyl[3-(hexadecylamino)propyl]amine
• Synonyms: N1-Ethyl-N3-hexadecyl-1,3-propanediamine

Database IDs

• MDL Number: MFCD10687342
• PubChem SID: 160987762
• PubChem CID: 46736046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.35749447
• LogD (pH = 7.4): 2.1402185
• Log P: 6.518209
• Molar Refractivity: 106.1174 cm^3
• Polarizability: 42.563057 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false