tert-butyl N-[1-(2-aminoethyl)cyclohexyl]carbamate

• ChemBase ID: 800903
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: N(C(=O)OC(C)(C)C)C1(CCCCC1)CCN
• Canonical SMILES: NCCC1(CCCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H26N2O2/c1-12(2,3)17-11(16)15-13(9-10-14)7-5-4-6-8-13/h4-10,14H2,1-3H3,(H,15,16)
• InChIKey: YJCLONDHMINYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(2-aminoethyl)cyclohexyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(2-aminoethyl)cyclohexyl]carbamate
• Synonyms: [1-(2-Amino-ethyl)-cyclohexyl]-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 886362-50-1

CALCULATED PROPERTIES

• Acid pKa: 15.048837
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.154932
• LogD (pH = 7.4): -0.4178883
• Log P: 1.8526537
• Molar Refractivity: 68.5108 cm^3
• Polarizability: 27.371313 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%