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

• ChemBase ID: 800836
• Molecular Formular: C14H28N2O2
• Molecular Mass: 256.38432
• Monoisotopic Mass: 256.21507815
• SMILES: N(C(=O)OC(C)(C)C)CC1(CCCCC1)CCN
• Canonical SMILES: NCCC1(CCCCC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H28N2O2/c1-13(2,3)18-12(17)16-11-14(9-10-15)7-5-4-6-8-14/h4-11,15H2,1-3H3,(H,16,17)
• InChIKey: GZBKNFMNMFIGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886362-17-0

CALCULATED PROPERTIES

• Acid pKa: 15.8663645
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7544187
• LogD (pH = 7.4): -0.12029925
• Log P: 2.2599308
• Molar Refractivity: 73.1221 cm^3
• Polarizability: 29.212204 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%