2-[(1E)-6-methoxy-2,3-dihydro-1H-inden-1-ylidene]ethan-1-amine

• ChemBase ID: 167670
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c1c(cc2c(c1)CC/C/2=C\CN)OC
• Canonical SMILES: NC/C=C/1\CCc2c1cc(OC)cc2
• InChI: InChI=1S/C12H15NO/c1-14-11-5-4-9-2-3-10(6-7-13)12(9)8-11/h4-6,8H,2-3,7,13H2,1H3/b10-6+
• InChIKey: YICNDZFKTHJVQH-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-6-methoxy-2,3-dihydro-1H-inden-1-ylidene]ethan-1-amine
• IUPAC Traditional name: 2-[(1E)-6-methoxy-2,3-dihydroinden-1-ylidene]ethanamine
• Synonyms: (E)-2-(2,3-Dihydro-6-methoxy-1H-inden-1-ylidene)ethanamine; (2E)-2-(2,3-Dihydro-6-methoxy-1H-inden-1-ylidene)ethanamine

Database IDs

• CAS Number: 178676-73-8
• PubChem SID: 162261803
• PubChem CID: 10987044

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0869046
• LogD (pH = 7.4): -0.14259107
• Log P: 1.9003488
• Molar Refractivity: 58.8342 cm^3
• Polarizability: 22.627766 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol; Tetrahydrofuran
• Apperance: Pale-Brown Oil

DETAILS

Toronto Research Chemicals - D449325

Intermediate in the production of Ramelteon.

REFERENCES

• Fukatsu, K., et al.: J. Med. Chem., 45, 4212 (2002)