8-(2-aminoethoxy)-2-methylquinoline dihydrochloride

• ChemBase ID: 55042
• Molecular Formular: C12H16Cl2N2O
• Molecular Mass: 275.17424
• Monoisotopic Mass: 274.0639685
• SMILES: n1c2c(OCCN)cccc2ccc1C.Cl.Cl
• Canonical SMILES: NCCOc1cccc2c1nc(C)cc2.Cl.Cl
• InChI: InChI=1S/C12H14N2O.2ClH/c1-9-5-6-10-3-2-4-11(12(10)14-9)15-8-7-13;;/h2-6H,7-8,13H2,1H3;2*1H
• InChIKey: FYIPLCASEJUNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-aminoethoxy)-2-methylquinoline dihydrochloride
• IUPAC Traditional name: 8-(2-aminoethoxy)-2-methylquinoline dihydrochloride
• Synonyms: {2-[(2-Methylquinolin-8-yl)oxy]ethyl}amine dihydrochloride

Database IDs

• CAS Number: 1094492-24-6
• MDL Number: MFCD18205896
• PubChem SID: 162059805
• PubChem CID: 46786210

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6578754
• LogD (pH = 7.4): -0.5483436
• Log P: 1.3076155
• Molar Refractivity: 58.9838 cm^3
• Polarizability: 24.649128 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false