2-[(4-chlorophenyl)methyl]-1,3-benzoxazol-5-amine

• ChemBase ID: 121434
• Molecular Formular: C14H11ClN2O
• Molecular Mass: 258.70294
• Monoisotopic Mass: 258.05599066
• SMILES: n1c(oc2c1cc(N)cc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1nc2c(o1)ccc(c2)N
• InChI: InChI=1S/C14H11ClN2O/c15-10-3-1-9(2-4-10)7-14-17-12-8-11(16)5-6-13(12)18-14/h1-6,8H,7,16H2
• InChIKey: ORKQYQAGSHHCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215787
• PubChem CID: 942817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0514367
• LogD (pH = 7.4): 3.0523767
• Log P: 3.0523887
• Molar Refractivity: 71.3909 cm^3
• Polarizability: 28.170614 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true