3-(hexadecylamino)propanamide

• ChemBase ID: 24346
• Molecular Formular: C19H40N2O
• Molecular Mass: 312.5337
• Monoisotopic Mass: 312.31406391
• SMILES: C(=O)(CCNCCCCCCCCCCCCCCCC)N
• Canonical SMILES: CCCCCCCCCCCCCCCCNCCC(=O)N
• InChI: InChI=1S/C19H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-19(20)22/h21H,2-18H2,1H3,(H2,20,22)
• InChIKey: BVNAGZLLCHHIFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexadecylamino)propanamide
• IUPAC Traditional name: 3-(hexadecylamino)propanamide
• Synonyms: 3-(Hexadecylamino)propanamide

Database IDs

• MDL Number: MFCD10687276
• PubChem SID: 160987653
• PubChem CID: 46736028

CALCULATED PROPERTIES

• Acid pKa: 16.77478
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1621752
• LogD (pH = 7.4): 2.9593096
• Log P: 5.373898
• Molar Refractivity: 96.3852 cm^3
• Polarizability: 38.486473 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false