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

• ChemBase ID: 267722
• Molecular Formular: C16H23BrN2O2
• Molecular Mass: 355.27002
• Monoisotopic Mass: 354.09428999
• SMILES: C(=O)(N1CCC(Nc2ccc(Br)cc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ccc(cc1)Br)OC(C)(C)C
• InChI: InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-10-8-14(9-11-19)18-13-6-4-12(17)5-7-13/h4-7,14,18H,8-11H2,1-3H3
• InChIKey: ZDCRNXMZSKCKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07785997
• PubChem SID: 164323632
• PubChem CID: 11210451

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.097107
• LogD (pH = 7.4): 3.1411364
• Log P: 3.141728
• Molar Refractivity: 89.0261 cm^3
• Polarizability: 33.823357 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.351

Product Information

• Purity: 95%