tert-butyl 4-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carboxylate

• ChemBase ID: 41954
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: C(=O)(N1CCC(Nc2ccc(cc2)C(C)C)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ccc(cc1)C(C)C)OC(C)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-14(2)15-6-8-16(9-7-15)20-17-10-12-21(13-11-17)18(22)23-19(3,4)5/h6-9,14,17,20H,10-13H2,1-5H3
• InChIKey: ZQGATDGLYABDTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(4-isopropylphenyl)amino]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-isopropylanilino)tetrahydro-1(2H)-pyridinecarboxylate

Database IDs

• CAS Number: 241499-44-5
• MDL Number: MFCD06659568
• PubChem SID: 162046717
• PubChem CID: 2764198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4895782
• LogD (pH = 7.4): 3.6161058
• Log P: 3.6179843
• Molar Refractivity: 95.5941 cm^3
• Polarizability: 36.502453 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 100 °C; 99-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%