ethyl 3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}propanoate

• ChemBase ID: 24363
• Molecular Formular: C13H23NO2
• Molecular Mass: 225.32722
• Monoisotopic Mass: 225.17287898
• SMILES: C(=O)(CCNCCC1=CCCCC1)OCC
• Canonical SMILES: CCOC(=O)CCNCCC1=CCCCC1
• InChI: InChI=1S/C13H23NO2/c1-2-16-13(15)9-11-14-10-8-12-6-4-3-5-7-12/h6,14H,2-5,7-11H2,1H3
• InChIKey: DJXYQTBGLYAICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}propanoate
• IUPAC Traditional name: ethyl 3-{[2-(cyclohex-1-en-1-yl)ethyl]amino}propanoate
• Synonyms: Ethyl 3-{[2-(1-cyclohexen-1-yl)ethyl]-amino}propanoate

Database IDs

• MDL Number: MFCD10687289
• PubChem SID: 160987670
• PubChem CID: 28307055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1029855
• LogD (pH = 7.4): -0.21700794
• Log P: 2.1001382
• Molar Refractivity: 66.2681 cm^3
• Polarizability: 25.994251 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false