tert-butyl N-[4-(methylamino)cyclohexyl]carbamate

• ChemBase ID: 285656
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: C(=O)(NC1CCC(NC)CC1)OC(C)(C)C
• Canonical SMILES: CNC1CCC(CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-10-7-5-9(13-4)6-8-10/h9-10,13H,5-8H2,1-4H3,(H,14,15)
• InChIKey: TUUNNJSATKVNGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(methylamino)cyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(methylamino)cyclohexyl]carbamate
• Synonyms: tert-butyl N-[4-(methylamino)cyclohexyl]carbamate

Database IDs

• MDL Number: MFCD18378166
• PubChem SID: 180671187
• PubChem CID: 21882598

CALCULATED PROPERTIES

• Acid pKa: 15.465847
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6276331
• LogD (pH = 7.4): -1.197039
• Log P: 1.6048892
• Molar Refractivity: 63.9076 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 1.269

Product Information

• Purity: 95%