(5-tert-butyl-1,3-benzoxazol-2-yl)methanamine

• ChemBase ID: 308068
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: n1c2c(oc1CN)ccc(c2)C(C)(C)C
• Canonical SMILES: NCc1oc2c(n1)cc(cc2)C(C)(C)C
• InChI: InChI=1S/C12H16N2O/c1-12(2,3)8-4-5-10-9(6-8)14-11(7-13)15-10/h4-6H,7,13H2,1-3H3
• InChIKey: SIHHRUINFFFVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-tert-butyl-1,3-benzoxazol-2-yl)methanamine
• IUPAC Traditional name: (5-tert-butyl-1,3-benzoxazol-2-yl)methanamine
• Synonyms: 1-(5-tert-butyl-1,3-benzoxazol-2-yl)methanamine

Database IDs

• CAS Number: 1119449-45-4
• MDL Number: MFCD11053909

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29198873
• LogD (pH = 7.4): 1.8151294
• Log P: 2.0638566
• Molar Refractivity: 59.1894 cm^3
• Polarizability: 24.506754 Å^3
• Polar Surface Area: 52.05 Å^2