tert-butyl N-[2-(benzylamino)cyclohexyl]carbamate

• ChemBase ID: 50259
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C(=O)(NC1C(NCc2ccccc2)CCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCCC1NCc1ccccc1
• InChI: InChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)20-16-12-8-7-11-15(16)19-13-14-9-5-4-6-10-14/h4-6,9-10,15-16,19H,7-8,11-13H2,1-3H3,(H,20,21)
• InChIKey: MTFCVOVRLIBVAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(benzylamino)cyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(benzylamino)cyclohexyl]carbamate
• Synonyms: tert-Butyl (1R,2R)-2-(benzylamino)-cyclohexylcarbamate

Database IDs

• MDL Number: MFCD09054925
• PubChem SID: 162055022
• PubChem CID: 53410919

CALCULATED PROPERTIES

• Acid pKa: 14.889699
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.49785015
• LogD (pH = 7.4): 1.7221439
• Log P: 3.6411772
• Molar Refractivity: 88.2122 cm^3
• Polarizability: 35.126163 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false