tert-butyl N-[(2-aminocyclohexyl)methyl]carbamate

• ChemBase ID: 282373
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: C(=O)(NCC1C(N)CCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCCCC1N
• InChI: InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-8-9-6-4-5-7-10(9)13/h9-10H,4-8,13H2,1-3H3,(H,14,15)
• InChIKey: CZEJXQXLKFWTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2-aminocyclohexyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2-aminocyclohexyl)methyl]carbamate
• Synonyms: tert-butyl N-[(2-aminocyclohexyl)methyl]carbamate

Database IDs

• MDL Number: MFCD17977237
• PubChem SID: 180667904
• PubChem CID: 50986498

CALCULATED PROPERTIES

• Acid pKa: 15.872119
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4913764
• LogD (pH = 7.4): -0.9749948
• Log P: 1.5288782
• Molar Refractivity: 63.765 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.408

Product Information

• Purity: 95%