tert-butyl N-(2-aminocyclohexyl)carbamate

• ChemBase ID: 77820
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N(C1CCCCC1N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCCC1N
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h8-9H,4-7,12H2,1-3H3,(H,13,14)
• InChIKey: AKVIZYGPJIWKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-aminocyclohexyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-aminocyclohexyl)carbamate
• Synonyms: tert-Butyl (2-aminocyclohex-1-yl)carbamate; 1-Amino-2-[(tert-butoxycarbonyl)amino]cyclohexane; Cyclohexane-1,2-diamine, 1-BOC protected

Database IDs

• CAS Number: 317595-54-3
• MDL Number: MFCD04038473
• PubChem SID: 162042676
• PubChem CID: 3268011

CALCULATED PROPERTIES

• Acid pKa: 14.93918
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5006162
• LogD (pH = 7.4): -0.5369859
• Log P: 1.4841237
• Molar Refractivity: 58.825 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant