methyl[3-(3-phenyl-1,2-oxazol-5-yl)propyl]amine

• ChemBase ID: 265583
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: n1c(cc(o1)CCCNC)c1ccccc1
• Canonical SMILES: CNCCCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C13H16N2O/c1-14-9-5-8-12-10-13(15-16-12)11-6-3-2-4-7-11/h2-4,6-7,10,14H,5,8-9H2,1H3
• InChIKey: IJXJJHUDUZWTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(3-phenyl-1,2-oxazol-5-yl)propyl]amine
• IUPAC Traditional name: methyl[3-(3-phenyl-1,2-oxazol-5-yl)propyl]amine
• Synonyms: methyl[3-(3-phenyl-1,2-oxazol-5-yl)propyl]amine

Database IDs

• MDL Number: MFCD14705799
• PubChem SID: 164321493
• PubChem CID: 47002458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.79402465
• LogD (pH = 7.4): -0.11521905
• Log P: 2.4265392
• Molar Refractivity: 64.8997 cm^3
• Polarizability: 26.118616 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.805

Product Information

• Purity: 95%