(2-{5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1,2,4-oxadiazol-3-yl}ethyl)(methyl)amine hydrochloride

• ChemBase ID: 55797
• Molecular Formular: C15H20ClN3O2
• Molecular Mass: 309.7912
• Monoisotopic Mass: 309.12440458
• SMILES: n1oc(nc1CCNC)COc1cc2c(cc1)CCC2.Cl
• Canonical SMILES: CNCCc1noc(n1)COc1ccc2c(c1)CCC2.Cl
• InChI: InChI=1S/C15H19N3O2.ClH/c1-16-8-7-14-17-15(20-18-14)10-19-13-6-5-11-3-2-4-12(11)9-13;/h5-6,9,16H,2-4,7-8,10H2,1H3;1H
• InChIKey: QAYSXKJOPIFBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1,2,4-oxadiazol-3-yl}ethyl)(methyl)amine hydrochloride
• IUPAC Traditional name: (2-{5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1,2,4-oxadiazol-3-yl}ethyl)(methyl)amine hydrochloride
• Synonyms: (2-{5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-1,2,4 -oxadiazol-3-yl}ethyl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD19103436
• PubChem SID: 162060560
• PubChem CID: 56773766

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62881255
• LogD (pH = 7.4): 0.65408796
• Log P: 2.6243858
• Molar Refractivity: 77.4162 cm^3
• Polarizability: 29.163462 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false