2-(3-amino-4-methylphenyl)-1,3-benzoxazol-5-amine

• ChemBase ID: 120699
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: n1c(oc2c1cc(N)cc2)c1cc(c(cc1)C)N
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1ccc(c(c1)N)C
• InChI: InChI=1S/C14H13N3O/c1-8-2-3-9(6-11(8)16)14-17-12-7-10(15)4-5-13(12)18-14/h2-7H,15-16H2,1H3
• InChIKey: UTPASCSQJKDJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-4-methylphenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(3-amino-4-methylphenyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(3-amino-4-methylphenyl)benzo[d]oxazol-5-amine

Database IDs

• PubChem SID: 162215052
• PubChem CID: 766124

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1968722
• LogD (pH = 7.4): 2.2001631
• Log P: 2.200205
• Molar Refractivity: 82.2667 cm^3
• Polarizability: 28.176033 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true