tert-butyl 4-(2-aminophenoxy)piperidine-1-carboxylate

• ChemBase ID: 75964
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: O(c1ccccc1N)C1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1N)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-10-8-12(9-11-18)20-14-7-5-4-6-13(14)17/h4-7,12H,8-11,17H2,1-3H3
• InChIKey: ISHIDQUFPVMERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-aminophenoxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-aminophenoxy)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(2-aminophenoxy)tetrahydro-1(2H)-pyridinecarboxylate; tert-Butyl 4-(2-aminophenoxy)piperidine-1-carboxylate; 4-(2'-Aminophenoxy)piperidine, N1-BOC protected 97%; tert-butyl 4-(2-aminophenoxy)piperidine-1-carboxylate

Database IDs

• CAS Number: 690632-14-5
• MDL Number: MFCD05865139
• PubChem SID: 162040882
• PubChem CID: 2794768

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8899385
• LogD (pH = 7.4): 1.9132937
• Log P: 1.9135998
• Molar Refractivity: 82.3731 cm^3
• Polarizability: 31.739088 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-78°C
• Partition Coefficient: 2.787

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 95+%; 97%