2-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-phenylpropan-1-amine

• ChemBase ID: 15407
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: n1c(cc(o1)C)COC(Cc1ccccc1)CN
• Canonical SMILES: NCC(Cc1ccccc1)OCc1noc(c1)C
• InChI: InChI=1S/C14H18N2O2/c1-11-7-13(16-18-11)10-17-14(9-15)8-12-5-3-2-4-6-12/h2-7,14H,8-10,15H2,1H3
• InChIKey: ORRSMVQSJREEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-phenylpropan-1-amine
• IUPAC Traditional name: 2-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-phenylpropan-1-amine
• Synonyms: 2-[(5-Methyl-3-isoxazolyl)methoxy]-3-phenyl-1-propanamine

Database IDs

• MDL Number: MFCD06248148
• PubChem SID: 160978714
• PubChem CID: 45074947

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1972451
• LogD (pH = 7.4): -0.12432877
• Log P: 1.7705188
• Molar Refractivity: 70.6822 cm^3
• Polarizability: 27.169456 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false