tert-butyl 4-(aminomethyl)-4-methylpiperidine-1-carboxylate

• ChemBase ID: 287968
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: CC1(CN)CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: NCC1(C)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O2/c1-11(2,3)16-10(15)14-7-5-12(4,9-13)6-8-14/h5-9,13H2,1-4H3
• InChIKey: VMTNDQIIDCSDOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(aminomethyl)-4-methylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(aminomethyl)-4-methylpiperidine-1-carboxylate
• Synonyms: 1-Boc-4-(Aminomethyl)-4-methylpiperidine; tert-Butyl 4-(aMinoMethyl)-4-Methylpiperidine-1-carboxylate

Database IDs

• CAS Number: 236406-22-7
• PubChem SID: 180673499
• PubChem CID: 23282898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8581299
• LogD (pH = 7.4): -1.0119121
• Log P: 1.1400939
• Molar Refractivity: 64.2864 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%