tert-butyl 3-(4-aminophenyl)piperidine-1-carboxylate

• ChemBase ID: 287706
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: CC(C)(C)OC(=O)N1CCCC(C1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-4-5-13(11-18)12-6-8-14(17)9-7-12/h6-9,13H,4-5,10-11,17H2,1-3H3
• InChIKey: SWUANUQBXJNXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(4-aminophenyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(4-aminophenyl)piperidine-1-carboxylate
• Synonyms: 1-Boc-3-(4-Aminophenyl)piperidine

Database IDs

• CAS Number: 875798-79-1
• MDL Number: MFCD05861561
• PubChem SID: 180673237
• PubChem CID: 44607626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5855193
• LogD (pH = 7.4): 2.6102076
• Log P: 2.6105316
• Molar Refractivity: 81.0975 cm^3
• Polarizability: 31.052906 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%