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

• ChemBase ID: 70667
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N1(CCC(CC1)Oc1ccc(cc1)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)N)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-10-8-14(9-11-18)20-13-6-4-12(17)5-7-13/h4-7,14H,8-11,17H2,1-3H3
• InChIKey: WEIBGUDKHYWNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-aminophenoxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-aminophenoxy)piperidine-1-carboxylate
• Synonyms: 4-(4-Aminophenoxy)piperidine-1-carboxylic acid tert-butyl ester; 1-BOC-4-(4-AMINO-PHENOXY)-PIPERIDINE; tert-Butyl 4-(4-aminophenoxy)piperidine-1-carboxylate; 4-{[1-(tert-Butoxycarbonyl)piperidin-4-yl]oxy}aniline; tert-butyl 4-(4-aminophenoxy)piperidine-1-carboxylate

Database IDs

• CAS Number: 138227-63-1
• MDL Number: MFCD04115023
• PubChem SID: 162036380
• PubChem CID: 22181157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7771106
• LogD (pH = 7.4): 1.9115814
• Log P: 1.9135998
• Molar Refractivity: 82.3731 cm^3
• Polarizability: 31.736982 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.789

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%