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

• ChemBase ID: 37935
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1oc(cc1CC)CNC
• Canonical SMILES: CNCc1onc(c1)CC
• InChI: InChI=1S/C7H12N2O/c1-3-6-4-7(5-8-2)10-9-6/h4,8H,3,5H2,1-2H3
• InChIKey: IBBOUUNNDKQJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amine
• IUPAC Traditional name: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)amine
• Synonyms: 1-(3-ethyl-5-isoxazolyl)-N-methylmethanamine; [(3-Ethylisoxazol-5-yl)methyl]methylamine

Database IDs

• CAS Number: 942519-63-3
• MDL Number: MFCD11054022
• PubChem SID: 161001242
• PubChem CID: 25220775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7990185
• LogD (pH = 7.4): -0.06542999
• Log P: 0.6480472
• Molar Refractivity: 39.8439 cm^3
• Polarizability: 15.122015 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