methyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amine

• ChemBase ID: 37931
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: n1c(cc(o1)CNC)C(C)C
• Canonical SMILES: CNCc1onc(c1)C(C)C
• InChI: InChI=1S/C8H14N2O/c1-6(2)8-4-7(5-9-3)11-10-8/h4,6,9H,5H2,1-3H3
• InChIKey: BYGUSSATSGHWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl})amine
• IUPAC Traditional name: [(3-isopropyl-1,2-oxazol-5-yl)methyl](methyl)amine
• Synonyms: [(3-Isopropylisoxazol-5-yl)methyl]methylamine; 1-(3-isopropyl-5-isoxazolyl)-N-methylmethanamine

Database IDs

• CAS Number: 942519-65-5
• MDL Number: MFCD11215352
• PubChem SID: 161001238
• PubChem CID: 25220772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2525103
• LogD (pH = 7.4): 0.48093554
• Log P: 1.1910335
• Molar Refractivity: 44.4184 cm^3
• Polarizability: 16.960117 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false