ethyl 3-(heptylamino)propanoate

• ChemBase ID: 24348
• Molecular Formular: C12H25NO2
• Molecular Mass: 215.3324
• Monoisotopic Mass: 215.18852905
• SMILES: C(=O)(CCNCCCCCCC)OCC
• Canonical SMILES: CCCCCCCNCCC(=O)OCC
• InChI: InChI=1S/C12H25NO2/c1-3-5-6-7-8-10-13-11-9-12(14)15-4-2/h13H,3-11H2,1-2H3
• InChIKey: REFIFNNSZWZNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687278
• PubChem SID: 160987655
• PubChem CID: 13353395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5261162
• LogD (pH = 7.4): 0.30627862
• Log P: 2.6824245
• Molar Refractivity: 62.6717 cm^3
• Polarizability: 25.12224 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false