tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate

• ChemBase ID: 68613
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(CCC(CC1)c1ccc(cc1)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccc(cc1)N)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12/h4-7,13H,8-11,17H2,1-3H3
• InChIKey: YRLQFRXDWBFGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate
• Synonyms: 1-Boc-4-(4-Aminophenyl)piperidine; tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 170011-57-1
• MDL Number: MFCD05861405
• PubChem SID: 162034343
• PubChem CID: 21940085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5060406
• LogD (pH = 7.4): 2.5322332
• Log P: 2.5325778
• Molar Refractivity: 81.1745 cm^3
• Polarizability: 31.053074 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%