2-methyl-3-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]aniline

• ChemBase ID: 57982
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: c1c(cc2c(c1)oc(n2)c1c(c(ccc1)N)C)C(C)C
• Canonical SMILES: CC(c1ccc2c(c1)nc(o2)c1cccc(c1C)N)C
• InChI: InChI=1S/C17H18N2O/c1-10(2)12-7-8-16-15(9-12)19-17(20-16)13-5-4-6-14(18)11(13)3/h4-10H,18H2,1-3H3
• InChIKey: GYENIIZQFKGFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]aniline
• IUPAC Traditional name: 3-(5-isopropyl-1,3-benzoxazol-2-yl)-2-methylaniline
• Synonyms: [3-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methylphenyl]amine

Database IDs

• MDL Number: MFCD03032211
• PubChem SID: 162062745
• PubChem CID: 4769415

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.271688
• LogD (pH = 7.4): 4.2741094
• Log P: 4.2741404
• Molar Refractivity: 91.7571 cm^3
• Polarizability: 32.52879 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false