tert-butyl 4-(benzylamino)piperidine-1-carboxylate hydrochloride

• ChemBase ID: 87896
• Molecular Formular: C17H27ClN2O2
• Molecular Mass: 326.86148
• Monoisotopic Mass: 326.17610579
• SMILES: N1(CCC(NCc2ccccc2)CC1)C(=O)OC(C)(C)C.Cl
• Canonical SMILES: O=C(N1CCC(CC1)NCc1ccccc1)OC(C)(C)C.Cl
• InChI: InChI=1S/C17H26N2O2.ClH/c1-17(2,3)21-16(20)19-11-9-15(10-12-19)18-13-14-7-5-4-6-8-14;/h4-8,15,18H,9-13H2,1-3H3;1H
• InChIKey: SXUOWEAWDJQIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(benzylamino)piperidine-1-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 4-(benzylamino)piperidine-1-carboxylate hydrochloride
• Synonyms: tert-Butyl 4-(benzylamino)piperidine-1-carboxylate hydrochloride; 4-(Benzylamino)piperidine hydrochloride, N1-BOC protected

Database IDs

• MDL Number: MFCD04972586
• PubChem SID: 162074936
• PubChem CID: 44119156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74725693
• LogD (pH = 7.4): 0.11313836
• Log P: 2.458546
• Molar Refractivity: 84.4575 cm^3
• Polarizability: 33.282654 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant