2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-amine

• ChemBase ID: 272366
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: n1c(oc2c1cc(N)cc2)CC(C)(C)C
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)CC(C)(C)C
• InChI: InChI=1S/C12H16N2O/c1-12(2,3)7-11-14-9-6-8(13)4-5-10(9)15-11/h4-6H,7,13H2,1-3H3
• InChIKey: LDPJJOJJEJHGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(2,2-dimethylpropyl)-1,3-benzoxazol-5-amine

Database IDs

• MDL Number: MFCD09941677
• PubChem SID: 164328276
• PubChem CID: 24702509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.344815
• LogD (pH = 7.4): 2.3461578
• Log P: 2.346175
• Molar Refractivity: 60.1158 cm^3
• Polarizability: 24.102877 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.988

Product Information

• Purity: 95%