tert-butyl 4-(aminomethyl)-4-(piperidin-1-yl)piperidine-1-carboxylate

• ChemBase ID: 282497
• Molecular Formular: C16H31N3O2
• Molecular Mass: 297.43624
• Monoisotopic Mass: 297.24162725
• SMILES: C(=O)(N1CCC(N2CCCCC2)(CC1)CN)OC(C)(C)C
• Canonical SMILES: NCC1(CCN(CC1)C(=O)OC(C)(C)C)N1CCCCC1
• InChI: InChI=1S/C16H31N3O2/c1-15(2,3)21-14(20)18-11-7-16(13-17,8-12-18)19-9-5-4-6-10-19/h4-13,17H2,1-3H3
• InChIKey: HZAMBLUOCMEGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(aminomethyl)-4-(piperidin-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(aminomethyl)-4-(piperidin-1-yl)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(aminomethyl)-4-(piperidin-1-yl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD18089615
• PubChem SID: 180668028
• PubChem CID: 50986424

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5079234
• LogD (pH = 7.4): -1.0953888
• Log P: 1.0942718
• Molar Refractivity: 85.121 cm^3
• Polarizability: 33.694153 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.328

Product Information

• Purity: 95%