1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-amine dihydrochloride

• ChemBase ID: 245990
• Molecular Formular: C15H21Cl2N3O
• Molecular Mass: 330.25274
• Monoisotopic Mass: 329.10616767
• SMILES: n1c(cc(o1)CN1CC(CC1)N)c1ccc(cc1)C.Cl.Cl
• Canonical SMILES: NC1CCN(C1)Cc1onc(c1)c1ccc(cc1)C.Cl.Cl
• InChI: InChI=1S/C15H19N3O.2ClH/c1-11-2-4-12(5-3-11)15-8-14(19-17-15)10-18-7-6-13(16)9-18;;/h2-5,8,13H,6-7,9-10,16H2,1H3;2*1H
• InChIKey: BCDOMQSJLPBHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-amine dihydrochloride
• IUPAC Traditional name: 1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-amine dihydrochloride
• Synonyms: 1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}pyrrolidin-3-amine dihydrochloride

Database IDs

• MDL Number: MFCD23144193
• PubChem SID: 164301900
• PubChem CID: 71757845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.731855
• LogD (pH = 7.4): -0.27309167
• Log P: 1.8969042
• Molar Refractivity: 76.242 cm^3
• Polarizability: 30.5878 Å^3
• Polar Surface Area: 55.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.009

Product Information

• Purity: 95%