4-{[ethyl(phenyl)amino]methyl}-4,5-dihydro-1,3-oxazol-2-amine

• ChemBase ID: 129290
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: NC1=NC(CO1)CN(CC)c1ccccc1
• Canonical SMILES: CCN(c1ccccc1)CC1COC(=N1)N
• InChI: InChI=1S/C12H17N3O/c1-2-15(11-6-4-3-5-7-11)8-10-9-16-12(13)14-10/h3-7,10H,2,8-9H2,1H3,(H2,13,14)
• InChIKey: PPONHQQJLWPUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[ethyl(phenyl)amino]methyl}-4,5-dihydro-1,3-oxazol-2-amine
• IUPAC Traditional name: 4-{[ethyl(phenyl)amino]methyl}-4,5-dihydro-1,3-oxazol-2-amine
• Synonyms: RO5166017

Database IDs

• PubChem SID: 162223584
• PubChem CID: 25016538; 66705930
• Wikipedia Title: RO5166017

CALCULATED PROPERTIES

• Acid pKa: 19.031218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4617645
• LogD (pH = 7.4): 1.8318636
• Log P: 2.0042553
• Molar Refractivity: 64.4017 cm^3
• Polarizability: 24.342377 Å^3
• Polar Surface Area: 50.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true