N-{2-[(1S)-5-bromo-6-(ethenyloxy)-2,3-dihydro-1H-inden-1-yl]ethyl}propanamide

• ChemBase ID: 159693
• Molecular Formular: C16H20BrNO2
• Molecular Mass: 338.2395
• Monoisotopic Mass: 337.06774089
• SMILES: c1(c(cc2c(c1)CC[C@H]2CCNC(=O)CC)OC=C)Br
• Canonical SMILES: CCC(=O)NCC[C@@H]1CCc2c1cc(OC=C)c(c2)Br
• InChI: InChI=1S/C16H20BrNO2/c1-3-16(19)18-8-7-11-5-6-12-9-14(17)15(20-4-2)10-13(11)12/h4,9-11H,2-3,5-8H2,1H3,(H,18,19)/t11-/m0/s1
• InChIKey: WWFFHGDWYBLXHO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S)-5-bromo-6-(ethenyloxy)-2,3-dihydro-1H-inden-1-yl]ethyl}propanamide
• IUPAC Traditional name: N-{2-[(1S)-5-bromo-6-(ethenyloxy)-2,3-dihydro-1H-inden-1-yl]ethyl}propanamide
• Synonyms: (S)-N-[2-[6-Allyloxy-5-bromo-2,3-dihydro-1H-inden-1-yl]ethyl]propanamide

Database IDs

• PubChem SID: 162253828
• PubChem CID: 71313095

CALCULATED PROPERTIES

• Acid pKa: 14.91259
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8040965
• LogD (pH = 7.4): 3.804097
• Log P: 3.804097
• Molar Refractivity: 83.5239 cm^3
• Polarizability: 32.322674 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A561430

Intermediate in the production of Ramelteon.