N-[(1S)-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine

• ChemBase ID: 84766
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: N(C1CCC2(OCCO2)CC1)[C@H](c1ccccc1)C
• Canonical SMILES: C[C@@H](c1ccccc1)NC1CCC2(CC1)OCCO2
• InChI: InChI=1S/C16H23NO2/c1-13(14-5-3-2-4-6-14)17-15-7-9-16(10-8-15)18-11-12-19-16/h2-6,13,15,17H,7-12H2,1H3/t13-/m0/s1
• InChIKey: RLDOTEXAQXQZQL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine
• IUPAC Traditional name: N-[(1S)-1-phenylethyl]-1,4-dioxaspiro[4.5]decan-8-amine
• Synonyms: N-(1-Phenylethyl)-1,4-dioxaspiro[4.5]decan-8-amine

Database IDs

• MDL Number: MFCD01314272
• PubChem SID: 162071882
• PubChem CID: 5712106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3983132
• LogD (pH = 7.4): 0.17205922
• Log P: 2.8283627
• Molar Refractivity: 75.63 cm^3
• Polarizability: 30.198387 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true