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

• ChemBase ID: 282502
• Molecular Formular: C17H33N3O2
• Molecular Mass: 311.46282
• Monoisotopic Mass: 311.25727731
• SMILES: C(=O)(N1CCC(N2CCC(CC2)C)(CC1)CN)OC(C)(C)C
• Canonical SMILES: NCC1(CCN(CC1)C(=O)OC(C)(C)C)N1CCC(CC1)C
• InChI: InChI=1S/C17H33N3O2/c1-14-5-9-20(10-6-14)17(13-18)7-11-19(12-8-17)15(21)22-16(2,3)4/h14H,5-13,18H2,1-4H3
• InChIKey: OBESWPMUPZITSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089620
• PubChem SID: 180668033
• PubChem CID: 50987795

CALCULATED PROPERTIES

• Molar Refractivity: 89.6696 cm^3
• Polarizability: 35.535538 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3025057
• LogD (pH = 7.4): -0.9108445
• Log P: 1.3812908

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.716

Product Information

• Purity: 95%