tert-butyl N-(12-aminododecyl)carbamate

• ChemBase ID: 75143
• Molecular Formular: C17H36N2O2
• Molecular Mass: 300.47994
• Monoisotopic Mass: 300.2776784
• SMILES: NCCCCCCCCCCCCNC(=O)OC(C)(C)C
• Canonical SMILES: NCCCCCCCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H36N2O2/c1-17(2,3)21-16(20)19-15-13-11-9-7-5-4-6-8-10-12-14-18/h4-15,18H2,1-3H3,(H,19,20)
• InChIKey: ZFSCBYAYUUFEPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(12-aminododecyl)carbamate
• IUPAC Traditional name: tert-butyl N-(12-aminododecyl)carbamate
• Synonyms: tert-Butyl 12-aminododecylcarbamate; 1,12-Diaminododecane, N-BOC protected 97%

Database IDs

• CAS Number: 109792-60-1
• MDL Number: MFCD02094503
• PubChem SID: 162040061
• PubChem CID: 4115029

CALCULATED PROPERTIES

• Acid pKa: 16.170292
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1795382
• LogD (pH = 7.4): 1.5993148
• Log P: 4.2035265
• Molar Refractivity: 89.0596 cm^3
• Polarizability: 35.469723 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold