ethyl 2-amino-2-ethylhexanoate

• ChemBase ID: 799727
• Molecular Formular: C10H21NO2
• Molecular Mass: 187.27924
• Monoisotopic Mass: 187.15722892
• SMILES: C(=O)(C(CCCC)(CC)N)OCC
• Canonical SMILES: CCCCC(C(=O)OCC)(CC)N
• InChI: InChI=1S/C10H21NO2/c1-4-7-8-10(11,5-2)9(12)13-6-3/h4-8,11H2,1-3H3
• InChIKey: PUFPKUWTAGCFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-2-ethylhexanoate
• IUPAC Traditional name: ethyl 2-amino-2-ethylhexanoate
• Synonyms: 2-Amino-2-ethyl-hexanoic acid ethyl ester

Database IDs

• CAS Number: 152802-65-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12832125
• LogD (pH = 7.4): 1.8002489
• Log P: 2.2909386
• Molar Refractivity: 52.9783 cm^3
• Polarizability: 21.43788 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true