N-ethyl-3-(heptylamino)propanamide

• ChemBase ID: 24441
• Molecular Formular: C12H26N2O
• Molecular Mass: 214.34764
• Monoisotopic Mass: 214.20451346
• SMILES: C(=O)(CCNCCCCCCC)NCC
• Canonical SMILES: CCCCCCCNCCC(=O)NCC
• InChI: InChI=1S/C12H26N2O/c1-3-5-6-7-8-10-13-11-9-12(15)14-4-2/h13H,3-11H2,1-2H3,(H,14,15)
• InChIKey: QFIGVBPBCKAYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-(heptylamino)propanamide
• IUPAC Traditional name: N-ethyl-3-(heptylamino)propanamide
• Synonyms: N-Ethyl-3-(heptylamino)propanamide

Database IDs

• MDL Number: MFCD10687330
• PubChem SID: 160987748
• PubChem CID: 46736039

CALCULATED PROPERTIES

• Acid pKa: 16.307173
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2584351
• LogD (pH = 7.4): -0.46102697
• Log P: 1.953264
• Molar Refractivity: 64.6215 cm^3
• Polarizability: 25.570793 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false