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

• ChemBase ID: 30909
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: n1oc(cc1CC(C)C)CN
• Canonical SMILES: NCc1onc(c1)CC(C)C
• InChI: InChI=1S/C8H14N2O/c1-6(2)3-7-4-8(5-9)11-10-7/h4,6H,3,5,9H2,1-2H3
• InChIKey: XQEQBJYRBWRLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methylpropyl)-1,2-oxazol-5-yl]methanamine
• IUPAC Traditional name: [3-(2-methylpropyl)-1,2-oxazol-5-yl]methanamine
• Synonyms: C-(3-Isobutyl-isoxazol-5-yl)-methylamine; 1-(3-isobutylisoxazol-5-yl)methanamine

Database IDs

• MDL Number: MFCD07643261
• PubChem SID: 160994216
• PubChem CID: 6484233

CALCULATED PROPERTIES

• Polarizability: 16.9604 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2406795
• LogD (pH = 7.4): 0.43633696
• Log P: 0.94705456
• Molar Refractivity: 44.2189 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false