tert-butyl 4-[(3-methylphenyl)amino]piperidine-1-carboxylate

• ChemBase ID: 278567
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: C(=O)(N1CCC(Nc2cc(ccc2)C)CC1)OC(C)(C)C
• Canonical SMILES: Cc1cccc(c1)NC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-13-6-5-7-15(12-13)18-14-8-10-19(11-9-14)16(20)21-17(2,3)4/h5-7,12,14,18H,8-11H2,1-4H3
• InChIKey: DPSZFTDDJZNGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(3-methylphenyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(3-methylphenyl)amino]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[(3-methylphenyl)amino]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD11849738
• PubChem SID: 164334477
• PubChem CID: 21352609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8056583
• LogD (pH = 7.4): 2.8852804
• Log P: 2.8863966
• Molar Refractivity: 86.4445 cm^3
• Polarizability: 32.81978 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 3.685

Product Information

• Purity: 95%