[5-(2-methylpropyl)-1,2-oxazol-3-yl]methanamine

• ChemBase ID: 37941
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: n1oc(cc1CN)CC(C)C
• Canonical SMILES: NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C8H14N2O/c1-6(2)3-8-4-7(5-9)10-11-8/h4,6H,3,5,9H2,1-2H3
• InChIKey: HGYSMQSHSYGZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-methylpropyl)-1,2-oxazol-3-yl]methanamine
• IUPAC Traditional name: [5-(2-methylpropyl)-1,2-oxazol-3-yl]methanamine
• Synonyms: [(5-Isobutylisoxazol-3-yl)methyl]amine; 1-(5-isobutyl-3-isoxazolyl)methanamine

Database IDs

• CAS Number: 893639-01-5
• MDL Number: MFCD08701261
• PubChem SID: 161001248
• PubChem CID: 23006261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4890105
• LogD (pH = 7.4): 0.19511043
• Log P: 0.998703
• Molar Refractivity: 44.2745 cm^3
• Polarizability: 16.962559 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false