2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)ethan-1-amine

• ChemBase ID: 167674
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c12c(CCC2CCN)ccc(c1)OC
• Canonical SMILES: NCCC1CCc2c1cc(OC)cc2
• InChI: InChI=1S/C12H17NO/c1-14-11-5-4-9-2-3-10(6-7-13)12(9)8-11/h4-5,8,10H,2-3,6-7,13H2,1H3
• InChIKey: MKFQCOXFGMBPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)ethanamine
• Synonyms: 2,3-Dihydro-6-methoxy-1H-indene-1-ethanamine; rac-2,3-Dihydro-6-methoxy-1H-indene-1-ethanamine

Database IDs

• CAS Number: 108048-37-9
• PubChem SID: 162261807
• PubChem CID: 11019668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.008454
• LogD (pH = 7.4): -0.48039365
• Log P: 2.0112875
• Molar Refractivity: 58.1382 cm^3
• Polarizability: 22.708626 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale-Yellow Oil

DETAILS

Toronto Research Chemicals - D449345

Intermediate in the production of Ramelteon.

REFERENCES

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