benzyl N-(4-aminocyclohexyl)carbamate

• ChemBase ID: 800946
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N(C(=O)OCc1ccccc1)C1CCC(CC1)N
• Canonical SMILES: NC1CCC(CC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H20N2O2/c15-12-6-8-13(9-7-12)16-14(17)18-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10,15H2,(H,16,17)
• InChIKey: JQVBZZUMWRXDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(4-aminocyclohexyl)carbamate
• IUPAC Traditional name: benzyl N-(4-aminocyclohexyl)carbamate
• Synonyms: trans-(4-Amino-cyclohexyl)-carbamic acid benzyl ester

Database IDs

• CAS Number: 149423-77-8

CALCULATED PROPERTIES

• Acid pKa: 15.213364
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1799685
• LogD (pH = 7.4): -0.7266987
• Log P: 1.8428222
• Molar Refractivity: 69.94 cm^3
• Polarizability: 27.75275 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%