1-(5-tert-butyl-1,3-benzoxazol-2-yl)piperidin-4-amine hydrochloride

• ChemBase ID: 33105
• Molecular Formular: C16H24ClN3O
• Molecular Mass: 309.83426
• Monoisotopic Mass: 309.16079008
• SMILES: c1(nc2c(o1)ccc(c2)C(C)(C)C)N1CCC(CC1)N.Cl
• Canonical SMILES: NC1CCN(CC1)c1nc2c(o1)ccc(c2)C(C)(C)C.Cl
• InChI: InChI=1S/C16H23N3O.ClH/c1-16(2,3)11-4-5-14-13(10-11)18-15(20-14)19-8-6-12(17)7-9-19;/h4-5,10,12H,6-9,17H2,1-3H3;1H
• InChIKey: LPAFRLLYKZOQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-tert-butyl-1,3-benzoxazol-2-yl)piperidin-4-amine hydrochloride
• IUPAC Traditional name: 1-(5-tert-butyl-1,3-benzoxazol-2-yl)piperidin-4-amine hydrochloride
• Synonyms: 1-(5-tert-Butyl-1,3-benzoxazol-2-yl)piperidin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD11696368
• PubChem SID: 160996412
• PubChem CID: 44120495

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15107642
• LogD (pH = 7.4): 0.38319716
• Log P: 2.8683934
• Molar Refractivity: 80.6727 cm^3
• Polarizability: 32.269146 Å^3
• Polar Surface Area: 55.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false