methyl(1,3-oxazol-4-ylmethyl)amine

• ChemBase ID: 90282
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: o1cc(nc1)CNC
• Canonical SMILES: CNCc1cocn1
• InChI: InChI=1S/C5H8N2O/c1-6-2-5-3-8-4-7-5/h3-4,6H,2H2,1H3
• InChIKey: VCVSKQNPBCXRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(1,3-oxazol-4-ylmethyl)amine
• IUPAC Traditional name: methyl(1,3-oxazol-4-ylmethyl)amine
• Synonyms: N-Methyl-1-(1,3-oxazol-4-yl)methylamine; 4-[(Methylamino)methyl]-1,3-oxazole

Database IDs

• PubChem SID: 162104739
• PubChem CID: 20806718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7277174
• LogD (pH = 7.4): -1.0122519
• Log P: -0.44504207
• Molar Refractivity: 29.4932 cm^3
• Polarizability: 11.525069 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant