[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanamine

• ChemBase ID: 122596
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: n1c(oc2c1cc(cc2)C)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1nc2c(o1)ccc(c2)C
• InChI: InChI=1S/C15H14N2O/c1-10-2-7-14-13(8-10)17-15(18-14)12-5-3-11(9-16)4-6-12/h2-8H,9,16H2,1H3
• InChIKey: HNAMVKUEIKNELN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanamine
• Synonyms: (4-(5-methylbenzo[d]oxazol-2-yl)phenyl)methanamine

Database IDs

• PubChem SID: 162216949
• PubChem CID: 6456862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.010599431
• LogD (pH = 7.4): 1.0518123
• Log P: 2.9838254
• Molar Refractivity: 81.3393 cm^3
• Polarizability: 29.321604 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true